N,1,7-trimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 600300
• 分子式: C20H22N2OS
• 平均质量: 338.46648
• 单一同位素质量: 338.14528433
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cc2c(n1C)c(C)ccc2)C
• InChI: InChI=1S/C20H22N2OS/c1-14-7-5-9-16-12-18(22(3)19(14)16)20(23)21(2)13-15-8-6-10-17(11-15)24-4/h5-12H,13H2,1-4H3
• InChIKey: MQBYVGZXVBTVBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,7-trimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N,1,7-trimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}indole-2-carboxamide
• 别名: N,1,7-trimethyl-N-[3-(methylthio)benzyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.379789
• LogD (pH = 7.4): 4.379789
• Log P: 4.379789
• 摩尔折射率: 103.2032 cm^3
• 极化性: 40.10486 Å^3
• 极化表面积: 25.24 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: 1
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.32
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4