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

• ChemBase编号: 387104
• 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)C(N1C(=O)CCC1)C)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C23H24FN3O2/c1-14-18-12-16(13-25-23(29)15(2)27-11-5-8-21(27)28)9-10-20(18)26-22(14)17-6-3-4-7-19(17)24/h3-4,6-7,9-10,12,15,26H,5,8,11,13H2,1-2H3,(H,25,29)
• InChIKey: FGBOGENCWAVKMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.799271
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1541326
• LogD (pH = 7.4): 3.1541326
• Log P: 3.1541326
• 摩尔折射率: 110.4224 cm^3
• 极化性: 44.307365 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 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: -5.07
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5