4-chloro-1-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 659542
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1cc2c(n1C)cccc2Cl
• InChI: InChI=1S/C16H20ClN3O/c1-19-7-6-11(10-19)9-18-16(21)15-8-12-13(17)4-3-5-14(12)20(15)2/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,18,21)
• InChIKey: GGGGCGWEGMUTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 4-chloro-1-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]indole-2-carboxamide
• 别名: 4-chloro-1-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.871753
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2589794
• LogD (pH = 7.4): 0.29720348
• Log P: 1.978441
• 摩尔折射率: 86.2679 cm^3
• 极化性: 33.85115 Å^3
• 极化表面积: 37.27 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: 1
• Log P: 1.84
• LOG S: -3.0
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 3