기본 정보
- CAS
618869-12-8- 표준 SMILES
CCOc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)ccc1O- InChIKey
ZGNHSNGTBBMWSE-UHFFFAOYSA-N- 분자식
- C34H25N3O6S2
- 평균 분자량
- 635.7 g/mol
이름 및 식별자
- 우선 이름
- 3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
- IUPAC
- 3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
- 영어명
- 4-(1-benzofuran-2-ylcarbonyl)-5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-1-{5-[(1-naphthylmethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-1,5-dihydro-2H-pyrrol-2-one
- 분자식
- C34H25N3O6S2
- 분자량
- 635.71
이름 및 동의어
4-(1-benzofuran-2-ylcarbonyl)-5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-1-{5-[(1-naphthylmethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-1,5-dihydro-2H-pyrrol-2-oneSCHEMBL1943010STK704703ZINC08441785AKOS002236858AKOS0160799143-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-oneAF-399/420178344-(1-benzofuran-2-ylcarbonyl)-5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-1-{5-[(naphthalen-1-ylmethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-1,5-dihydro-2H-pyrrol-2-one2H-Pyrrol-2-one, 4-(2-benzofuranylcarbonyl)-5-(3-ethoxy-4-hydroxyphenyl)-1,5-dihydro-3-hydroxy-1-[5-[(1-naphthalenylmethyl)thio]-1,3,4-thiadiazol-2-yl]-
데이터베이스 식별자
- CAS
618869-12-8
물성
구조 계산 물성
- XLogP
- 7.6
- 극성 표면적
- 180 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 45
- 형식 전하
- 0
- 복잡도
- 1,130
물리화학적 성질
- 끓는 점
- 832.4 · 832.4±75.0 °C(Predicted)
- 밀도
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.5 · 4.50±1.00(Predicted)
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