5-methoxy-1-methyl-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1H-indole-2-carboxamide

• ChemBase编号: 494438
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC1CC(=O)N(c2cc(ccc2)C)C1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC1CC(=O)N(C1)c1cccc(c1)C
• InChI: InChI=1S/C22H23N3O3/c1-14-5-4-6-17(9-14)25-13-16(12-21(25)26)23-22(27)20-11-15-10-18(28-3)7-8-19(15)24(20)2/h4-11,16H,12-13H2,1-3H3,(H,23,27)
• InChIKey: JOSUGRGEBNKCKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-[1-(3-methylphenyl)-5-oxo-3-pyrrolidinyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.050415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5473576
• LogD (pH = 7.4): 2.5473576
• Log P: 2.5473576
• 摩尔折射率: 107.2766 cm^3
• 极化性: 41.8394 Å^3
• 极化表面积: 63.57 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.83
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4