N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 583289
• 分子式: C22H22ClN3O2
• 平均质量: 395.88198
• 单一同位素质量: 395.14005464
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CN1C(=O)CCC1)Cl)c1ccccc1
• Canonical SMILES: O=C(CN1CCCC1=O)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H22ClN3O2/c1-14-18-11-17(23)10-16(12-24-19(27)13-26-9-5-8-20(26)28)22(18)25-21(14)15-6-3-2-4-7-15/h2-4,6-7,10-11,25H,5,8-9,12-13H2,1H3,(H,24,27)
• InChIKey: IPARXYXTIOJSSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.799277
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0467112
• LogD (pH = 7.4): 3.0467112
• Log P: 3.0467112
• 摩尔折射率: 110.5169 cm^3
• 极化性: 44.68091 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: 4.13
• LOG S: -4.94
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5