7-fluoro-3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 439018
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)NCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CNC(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C16H18FN3O2/c1-10-11-5-4-6-12(17)15(11)19-14(10)16(22)18-9-13(21)20-7-2-3-8-20/h4-6,19H,2-3,7-9H2,1H3,(H,18,22)
• InChIKey: ZTSWBYLBPLDSLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 7-fluoro-3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indole-2-carboxamide
• 别名: 7-fluoro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-indole-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.859375
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2466387
• LogD (pH = 7.4): 1.2466257
• Log P: 1.2466389
• 摩尔折射率: 81.4959 cm^3
• 极化性: 31.340534 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.47
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3