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

• ChemBase编号: 676783
• 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)CC1NC(=O)CC1)Cl)c1ccccc1
• Canonical SMILES: O=C(CC1CCC(=O)N1)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H22ClN3O2/c1-13-18-10-16(23)9-15(12-24-20(28)11-17-7-8-19(27)25-17)22(18)26-21(13)14-5-3-2-4-6-14/h2-6,9-10,17,26H,7-8,11-12H2,1H3,(H,24,28)(H,25,27)
• InChIKey: SRBMCKSWZYMJFJ-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-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(5-oxo-2-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.637811
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.1198149
• LogD (pH = 7.4): 3.1198146
• Log P: 3.1198149
• 摩尔折射率: 109.9898 cm^3
• 极化性: 44.68091 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: 3.55
• LOG S: -4.94
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5