N-[2-(2-methyl-1-phenyl-1H-indol-3-yl)ethyl]-3-(2-methyl-5-oxopyrrolidin-2-yl)propanamide

• ChemBase编号: 555807
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: n1(c(c(c2c1cccc2)CCNC(=O)CCC1(NC(=O)CC1)C)C)c1ccccc1
• Canonical SMILES: O=C(CCC1(C)CCC(=O)N1)NCCc1c(C)n(c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-18-20(14-17-26-23(29)12-15-25(2)16-13-24(30)27-25)21-10-6-7-11-22(21)28(18)19-8-4-3-5-9-19/h3-11H,12-17H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: FQWHBJBRDJEJKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1-phenyl-1H-indol-3-yl)ethyl]-3-(2-methyl-5-oxopyrrolidin-2-yl)propanamide
• IUPAC传统名: N-[2-(2-methyl-1-phenylindol-3-yl)ethyl]-3-(2-methyl-5-oxopyrrolidin-2-yl)propanamide
• 别名: 3-(2-methyl-5-oxo-2-pyrrolidinyl)-N-[2-(2-methyl-1-phenyl-1H-indol-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.317426
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.374217
• LogD (pH = 7.4): 3.3742173
• Log P: 3.3742173
• 摩尔折射率: 129.4216 cm^3
• 极化性: 47.715664 Å^3
• 极化表面积: 63.13 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: 3.96
• LOG S: -4.94
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 7