N,3,5-trimethyl-N-[2-(methylsulfanyl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 712398
• 分子式: C15H20N2OS
• 平均质量: 276.3971
• 单一同位素质量: 276.12963427
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(CCSC)C
• Canonical SMILES: CSCCN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C15H20N2OS/c1-10-5-6-13-12(9-10)11(2)14(16-13)15(18)17(3)7-8-19-4/h5-6,9,16H,7-8H2,1-4H3
• InChIKey: VFHKVTZSLWZCMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-[2-(methylsulfanyl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-[2-(methylsulfanyl)ethyl]-1H-indole-2-carboxamide
• 别名: N,3,5-trimethyl-N-[2-(methylthio)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.753184
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.109213
• LogD (pH = 7.4): 3.109213
• Log P: 3.1092134
• 摩尔折射率: 83.1021 cm^3
• 极化性: 32.34549 Å^3
• 极化表面积: 36.1 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: 1
• Log P: 1.77
• LOG S: -2.73
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4