N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-5-methoxy-3-methyl-1H-indole-2-carboxamide

• ChemBase编号: 794277
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C20H27N3O3/c1-12-15-9-14(26-5)6-7-16(15)22-18(12)19(25)21-13-8-17(24)23(10-13)11-20(2,3)4/h6-7,9,13,22H,8,10-11H2,1-5H3,(H,21,25)
• InChIKey: GGZGRLCCSIACRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-5-methoxy-3-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-5-methoxy-3-methyl-1H-indole-2-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-5-methoxy-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.824857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.288027
• LogD (pH = 7.4): 2.288027
• Log P: 2.288027
• 摩尔折射率: 100.7446 cm^3
• 极化性: 39.702576 Å^3
• 极化表面积: 74.43 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: 3
• 质子供体: 2
• Log P: 3.73
• LOG S: -3.79
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4