5-hydroxy-N,1,2-trimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-indole-3-carboxamide

• ChemBase编号: 462521
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1c(C)n(c2c1cc(O)cc2)C)C
• InChI: InChI=1S/C20H22N2O2S/c1-13-19(17-11-15(23)8-9-18(17)22(13)3)20(24)21(2)12-14-6-5-7-16(10-14)25-4/h5-11,23H,12H2,1-4H3
• InChIKey: HTTUIIXKYNSNEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N,1,2-trimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-indole-3-carboxamide
• IUPAC传统名: 5-hydroxy-N,1,2-trimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}indole-3-carboxamide
• 别名: 5-hydroxy-N,1,2-trimethyl-N-[3-(methylthio)benzyl]-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.499602
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8423193
• LogD (pH = 7.4): 3.838945
• Log P: 3.8423626
• 摩尔折射率: 105.4151 cm^3
• 极化性: 40.672596 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.54
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4