6-chloro-1-methyl-N-[3-(methylsulfanyl)propyl]-1H-indole-2-carboxamide

• ChemBase编号: 757055
• 分子式: C14H17ClN2OS
• 平均质量: 296.81558
• 单一同位素质量: 296.07501185
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1cc2c(n1C)cc(cc2)Cl
• InChI: InChI=1S/C14H17ClN2OS/c1-17-12-9-11(15)5-4-10(12)8-13(17)14(18)16-6-3-7-19-2/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,18)
• InChIKey: IXHOUEVAJPNMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-1-methyl-N-[3-(methylsulfanyl)propyl]-1H-indole-2-carboxamide
• IUPAC传统名: 6-chloro-1-methyl-N-[3-(methylsulfanyl)propyl]indole-2-carboxamide
• 别名: 6-chloro-1-methyl-N-[3-(methylthio)propyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.913038
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.9022822
• LogD (pH = 7.4): 2.9022825
• Log P: 2.9022825
• 摩尔折射率: 82.5359 cm^3
• 极化性: 32.41997 Å^3
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.52
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 5