1-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-indole-5-carboxamide

• ChemBase编号: 579312
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1(c2c(cc1)cc(C(=O)NCC1CN(CC1)C)cc2)CC
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)NCC1CCN(C1)C
• InChI: InChI=1S/C17H23N3O/c1-3-20-9-7-14-10-15(4-5-16(14)20)17(21)18-11-13-6-8-19(2)12-13/h4-5,7,9-10,13H,3,6,8,11-12H2,1-2H3,(H,18,21)
• InChIKey: ZVAGHLNEMBIVAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-indole-5-carboxamide
• IUPAC传统名: 1-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]indole-5-carboxamide
• 别名: 1-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.983629
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4023681
• LogD (pH = 7.4): 0.17890939
• Log P: 1.8112031
• 摩尔折射率: 86.3342 cm^3
• 极化性: 33.840267 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.12
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4