기본 정보
- CAS
136694-17-2- 표준 SMILES
COC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(O)ccc2n1Cc1ccc(Cl)cc1- InChIKey
JNYMUUPNIYCCHR-UHFFFAOYSA-N- 분자식
- C25H30ClNO3S
- 평균 분자량
- 460 g/mol
- 단동위원소 질량
- 459.1634925
이름 및 식별자
- 우선 이름
- Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoate
- IUPAC
- methyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-hydroxyindol-2-yl]-2,2-dimethylpropanoate
- 현지명
- 1H-인돌-2-프로판산,1-[(4-클로로페닐)메틸]-3-[(1,1-디메틸에틸)티오]-5-히드록시-α,α-디메틸-,메틸에스테르
- 영어명
- 1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)Methyl]-3-[(1,1-diMethylethyl)thio]-5-hydroxy-α,α-diMethyl-, Methyl ester
- 분자식
- C25H30ClNO3S
- 분자량
- 460.03
이름 및 동의어
136694-17-2Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoatemethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-hydroxyindol-2-yl]-2,2-dimethylpropanoatemethyl 3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-hydroxy-1H-indol-2-yl]-2,2-dimethylpropanoateJNYMUUPNIYCCHR-UHFFFAOYSA-NMethyl 3-{3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-hydroxy-1H-indol-2-yl}-2,2-dimethylpropanoateSCHEMBL9044180DTXSID70566446DA-11340methyl 3-[1-(4-chlorobenzyl)-3-(t-butylthio)-5-hydroxyindol-2-yl]-2,2-dimethylpropanoatemethyl 3-[3-tert-butylthio-1-(4-chlorobenzyl)-5-hydroxyindol-2-yl]-2,2-dimethylpropanoatemethyl 3-[N-(p-chlorobenzyl)-3-(t-butylthio)-5-hydroxy-indol-2-yl]-2,2-dimethylpropanoate
이름 더 보기
1H-인돌-2-프로판산,1-[(4-클로로페닐)메틸]-3-[(1,1-디메틸에틸)티오]-5-히드록시-α,α-디메틸-,메틸에스테르methyl 3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoate1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)Methyl]-3-[(1,1-diMethylethyl)thio]-5-hydroxy-α,α-diMethyl-, Methyl ester
물성
구조 계산 물성
- XLogP
- 6.4
- 극성 표면적
- 76.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 614
물리화학적 성질
- 끓는 점
- 603.3 · 603.3±55.0 °C(Predicted)
- 밀도
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 9.85 · 9.85±0.40(Predicted)
공급사
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