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

• ChemBase编号: 463257
• 分子式: C24H26FN3O2
• 平均质量: 407.4805432
• 单一同位素质量: 407.20090531
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCCN1C(=O)CCC1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F)CCCN1CCCC1=O
• InChI: InChI=1S/C24H26FN3O2/c1-16-19-14-17(15-26-22(29)8-4-12-28-13-5-9-23(28)30)10-11-21(19)27-24(16)18-6-2-3-7-20(18)25/h2-3,6-7,10-11,14,27H,4-5,8-9,12-13,15H2,1H3,(H,26,29)
• InChIKey: BSNDPKLKVCRVNG-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}-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-(2-oxopyrrolidin-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.079071
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1110423
• LogD (pH = 7.4): 3.1110425
• Log P: 3.1110425
• 摩尔折射率: 115.3829 cm^3
• 极化性: 46.151634 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 3.45
• LOG S: -5.12
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7