기본 정보
- CAS
191088-19-4- 표준 SMILES
C[C@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@H]1OC(C(=O)O)(C(=O)O)O[C@H]1C(=O)O- InChIKey
CXDSZFRIMJUZKT-MRGWGSTCSA-N- 분자식
- C38H32N2O12
- 평균 분자량
- 708.7 g/mol
- 단동위원소 질량
- 708.19552446
이름 및 식별자
- 우선 이름
- J-104871
- IUPAC
- (4R,5S)-5-[[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-1,3-dioxolane-2,2,4-tricarboxylic acid
- 영어명
- 1,3-Dioxolane-2,2,4-tricarboxylic acid, 5-[[[(1R,2R,4E)-2-(1,3-benzodioxol-5-yl)-5-(2-benzoxazolyl)-1-methyl-4-penten-1-yl](2-naphthalenylmethyl)amino]carbonyl]-, (4R,5S)-
- 분자식
- C38H32N2O12
- 분자량
- 708.67
이름 및 동의어
J-104871UNII-6137X5QNJFJ-1041356137X5QNJF1,3-Dioxolane-2,2,4-tricarboxylic acid, 5-((((1R,2R,4E)-2-(1,3-benzodioxol-5-yl)-5-(2-benzoxazolyl)-1-methyl-4-pentenyl)(2-naphthalenylmethyl)amino)carbonyl)-, (4R,5S)-1,3-Dioxolane-2,2,4-tricarboxylic acid, 5-((((1R,2R,4E)-2-(1,3-benzodioxol-5-yl)-5-(2-benzoxazolyl)-1-methyl-4-penten-1-yl)(2-naphthalenylmethyl)amino)carbonyl)-, (4R,5S)-1,3-Dioxolane-2,2,4-tricarboxylic acid, 5-(((2-(1,3-benzodioxol-5-yl)-5-(2-benzoxazolyl)-1-methyl-4-pentenyl)(2-naphthalenylmethyl)amino)carbonyl)-, (4R-(4alpha,5alpha(1R*,2R*,4E)))-1,3-DIOXOLANE-2,2,4-TRICARBOXYLIC ACID, 5-(((2-(1,3-BENZODIOXOL-5-YL)-5-(2-BENZOXAZOLYL)-1-METHYL-4-PENTENYL)(2-NAPHTHALENYLMETHYL)AMINO)CARBONYL)-, (4R-(4.ALPHA.,5.ALPHA.(1R*,2R*,4E)))-RefChem:201341191088-19-4(4R,5S)-5-[[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-1,3-dioxolane-2,2,4-tricarboxylic acidorb1703340
이름 더 보기
J1048715-{N-[(1R,2R,4E)-5-(2-benzoxazolyl)-1-methyl-2-(3,4-methylenedioxyphenyl)-4-pentenyl]-N-(2-naphthylmethyl)carbamoyl}-1,3-dioxolane-2,2,4-tricarboxylic acid1,3-Dioxolane-2,2,4-tricarboxylic acid, 5-[[[(1R,2R,4E)-2-(1,3-benzodioxol-5-yl)-5-(2-benzoxazolyl)-1-methyl-4-penten-1-yl](2-naphthalenylmethyl)amino]carbonyl]-, (4R,5S)-
SCHEMBL15207665SCHEMBL29801826AKOS040745882(4R,5S)-5-(((2R,3R,E)-3-(benzo[d][1,3]dioxol-5-yl)-6-(benzo[d]oxazol-2-yl)hex-5-en-2-yl)(naphthalen-2-ylmethyl)carbamoyl)-1,3-dioxolane-2,2,4-tricarboxylic acidHY-19301T24188J 104871Q27263282
데이터베이스 식별자
- CAS
191088-19-4- PubChem CID
- 9962301
- UNII
- 6137X5QNJF
- Nikkaji
- J984.426K
물성
구조 계산 물성
- XLogP
- 5.4
- 극성 표면적
- 195 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 52
- 형식 전하
- 0
- 복잡도
- 1,340
물리화학적 성질
- 끓는 점
- 1014.3 · 1014.3±75.0 °C(Predicted)
- 밀도
- 1.495 · 1.495±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 0.05 · 0.05±0.60(Predicted)
화학 및 산업
공급사6 곳
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
上海梅凯科技有限公司021-68689288 15300790979 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
合亚医药科技（武汉）有限公司15921826072 19071409695 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
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