N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 715389
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C20H29N3O2/c1-14-5-6-18-17(11-14)15(2)19(22-18)20(24)21-12-16-7-9-23(13-16)8-4-10-25-3/h5-6,11,16,22H,4,7-10,12-13H2,1-3H3,(H,21,24)
• InChIKey: MKOVPELKMCFEQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-{[1-(3-methoxypropyl)-3-pyrrolidinyl]methyl}-3,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.787404
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1998287
• LogD (pH = 7.4): 0.06884086
• Log P: 2.1905472
• 摩尔折射率: 102.5577 cm^3
• 极化性: 39.97428 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.6
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7