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

• ChemBase编号: 754259
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C21H25N3O4/c1-14-4-9-18(21(27)23(14)2)20(26)22-16-12-19(25)24(13-16)11-10-15-5-7-17(28-3)8-6-15/h4-9,16H,10-13H2,1-3H3,(H,22,26)
• InChIKey: IIVUFMLLLGFQTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.052655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54569775
• LogD (pH = 7.4): 0.54569787
• Log P: 0.545698
• 摩尔折射率: 107.4859 cm^3
• 极化性: 40.3313 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 0.51
• LOG S: -2.43
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6