N-ethyl-3,4,7-trimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 402614
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)CCN1CCCC1
• InChI: InChI=1S/C20H29N3O/c1-5-23(13-12-22-10-6-7-11-22)20(24)19-16(4)17-14(2)8-9-15(3)18(17)21-19/h8-9,21H,5-7,10-13H2,1-4H3
• InChIKey: BKOYNBNNVJLOIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3,4,7-trimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-ethyl-3,4,7-trimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-indole-2-carboxamide
• 别名: N-ethyl-3,4,7-trimethyl-N-[2-(1-pyrrolidinyl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.199998
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.67877597
• LogD (pH = 7.4): 2.4161463
• Log P: 3.6115155
• 摩尔折射率: 101.3261 cm^3
• 极化性: 39.228977 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.94
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5