N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 826530
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCN1C(=O)CCC1)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F)CCN1CCCC1=O
• InChI: InChI=1S/C23H24FN3O2/c1-15-19-13-16(14-25-21(28)10-12-27-11-2-3-22(27)29)4-9-20(19)26-23(15)17-5-7-18(24)8-6-17/h4-9,13,26H,2-3,10-12,14H2,1H3,(H,25,28)
• InChIKey: VGTSROIFGQDCTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.495941
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.822381
• LogD (pH = 7.4): 2.8223813
• Log P: 2.8223813
• 摩尔折射率: 110.6279 cm^3
• 极化性: 44.29872 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.92
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6