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

• ChemBase编号: 367136
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CC1NC(=O)CC1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(CC1CCC(=O)N1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C22H22FN3O2/c1-13-17-10-14(12-24-21(28)11-15-7-9-20(27)25-15)6-8-19(17)26-22(13)16-4-2-3-5-18(16)23/h2-6,8,10,15,26H,7,9,11-12H2,1H3,(H,24,28)(H,25,27)
• InChIKey: AQILEWPHTHHUOG-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-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-2-(5-oxo-2-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.233286
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.658472
• LogD (pH = 7.4): 2.658472
• Log P: 2.6584723
• 摩尔折射率: 105.4014 cm^3
• 极化性: 42.463314 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 2.85
• LOG S: -4.51
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5