기본 정보
- CAS
618864-76-9- 표준 SMILES
COc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1OCCC(C)C- InChIKey
KFOPANRTFOYARI-UHFFFAOYSA-N- 분자식
- C34H31N3O6S2
- 평균 분자량
- 641.8 g/mol
이름 및 식별자
- 우선 이름
- 3-(1-benzofuran-2-carbonyl)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one
- IUPAC
- 3-(1-benzofuran-2-carbonyl)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one
- 영어명
- 4-(1-benzofuran-2-ylcarbonyl)-1-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-hydroxy-5-[4-(isopentyloxy)-3-methoxyphenyl]-1,5-dihydro-2H-pyrrol-2-one
- 분자식
- C34H31N3O6S2
- 분자량
- 641.76
이름 및 동의어
4-(1-benzofuran-2-ylcarbonyl)-1-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-hydroxy-5-[4-(isopentyloxy)-3-methoxyphenyl]-1,5-dihydro-2H-pyrrol-2-oneSTK800315AKOS002235551AKOS0160808563-(1-benzofuran-2-carbonyl)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-oneAF-399/420165504-(1-benzofuran-2-ylcarbonyl)-1-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-hydroxy-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,5-dihydro-2H-pyrrol-2-one2H-Pyrrol-2-one, 4-(2-benzofuranylcarbonyl)-1,5-dihydro-3-hydroxy-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(phenylmethyl)thio]-1,3,4-thiadiazol-2-yl]-
데이터베이스 식별자
- CAS
618864-76-9
물성
구조 계산 물성
- XLogP
- 8
- 극성 표면적
- 169 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 45
- 형식 전하
- 0
- 복잡도
- 1,070
물리화학적 성질
- 끓는 점
- 769 · 769.0±70.0 °C(Predicted)
- 밀도
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.5 · 4.50±1.00(Predicted)
화학 및 산업
공급사2 곳
OTAVA-BB[email protected]
SPECS[email protected]
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