N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 626709
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C1CC(=O)NC1)Cl)c1ccccc1
• Canonical SMILES: O=C1NCC(C1)C(=O)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C21H20ClN3O2/c1-12-17-9-16(22)7-14(10-24-21(27)15-8-18(26)23-11-15)20(17)25-19(12)13-5-3-2-4-6-13/h2-7,9,15,25H,8,10-11H2,1H3,(H,23,26)(H,24,27)
• InChIKey: SMISJLULUTXHOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.659597
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.7237039
• LogD (pH = 7.4): 2.7237036
• Log P: 2.7237039
• 摩尔折射率: 105.6215 cm^3
• 极化性: 42.836277 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 4.04
• LOG S: -4.46
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4