N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 703150
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccc(cc2)OC)c([nH]c(cc1=O)C)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C21H25N3O4/c1-13-10-18(25)20(14(2)22-13)21(27)23-16-11-19(26)24(12-16)9-8-15-4-6-17(28-3)7-5-15/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,22,25)(H,23,27)
• InChIKey: QOMYGSQNNRGJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.788681
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7809839
• LogD (pH = 7.4): 0.7809675
• Log P: 0.78098434
• 摩尔折射率: 107.9794 cm^3
• 极化性: 40.3313 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.6
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 6