N-[2-(ethylsulfanyl)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase编号: 458550
• 分子式: C15H20N2OS
• 平均质量: 276.3971
• 单一同位素质量: 276.12963427
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCCSCC)C)C
• Canonical SMILES: CCSCCNC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C15H20N2OS/c1-4-19-9-8-16-15(18)13-7-5-6-12-10(2)11(3)17-14(12)13/h5-7,17H,4,8-9H2,1-3H3,(H,16,18)
• InChIKey: CZOSZHCMVWRNSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC传统名: N-[2-(ethylsulfanyl)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide
• 别名: N-[2-(ethylthio)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.853336
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 2.904706
• LogD (pH = 7.4): 2.904706
• Log P: 2.904706
• 摩尔折射率: 83.2342 cm^3
• 极化性: 32.34204 Å^3
• 极化表面积: 44.89 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: 2
• Log P: 3.1
• LOG S: -3.86
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 5