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

• ChemBase编号: 701820
• 分子式: C19H19FN2OS
• 平均质量: 342.4303632
• 单一同位素质量: 342.12021246
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N(CCSc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]c2c(c1C)cccc2F)CCSc1ccccc1
• InChI: InChI=1S/C19H19FN2OS/c1-13-15-9-6-10-16(20)18(15)21-17(13)19(23)22(2)11-12-24-14-7-4-3-5-8-14/h3-10,21H,11-12H2,1-2H3
• InChIKey: KWUOUQPWMBENFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.837444
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.116377
• LogD (pH = 7.4): 4.1163635
• Log P: 4.1163774
• 摩尔折射率: 98.2025 cm^3
• 极化性: 37.955544 Å^3
• 极化表面积: 36.1 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: 2.99
• LOG S: -4.25
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 5