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

• ChemBase编号: 630105
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CC1NC(=O)CC1)C)c1ccccc1
• Canonical SMILES: O=C(CC1CCC(=O)N1)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-14-10-17(13-24-21(28)12-18-8-9-20(27)25-18)23-19(11-14)15(2)22(26-23)16-6-4-3-5-7-16/h3-7,10-11,18,26H,8-9,12-13H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: ALQKITJCENUGFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496464
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.0291915
• LogD (pH = 7.4): 3.0291915
• Log P: 3.0291917
• 摩尔折射率: 110.2262 cm^3
• 极化性: 44.62589 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: 3.17
• LOG S: -4.76
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5