1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 507181
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C21H20ClN3O2/c1-23-20(26)14-9-10-25(12-14)21(27)19-18(13-5-3-2-4-6-13)16-11-15(22)7-8-17(16)24-19/h2-8,11,14,24H,9-10,12H2,1H3,(H,23,26)
• InChIKey: YBFWGTGEFLYNBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-N-methylpyrrolidine-3-carboxamide
• 别名: 1-[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]-N-methyl-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.278892
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.742454
• LogD (pH = 7.4): 2.7424493
• Log P: 2.7424543
• 摩尔折射率: 106.1806 cm^3
• 极化性: 42.72123 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: 1.07
• LOG S: -2.9
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3