N-cyclopropyl-6-ethyl-N-[(2-methoxyphenyl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 498681
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)C2CC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N(C1CC1)Cc1ccccc1OC
• InChI: InChI=1S/C19H22N2O3/c1-3-15-10-14(11-18(22)20-15)19(23)21(16-8-9-16)12-13-6-4-5-7-17(13)24-2/h4-7,10-11,16H,3,8-9,12H2,1-2H3,(H,20,22)
• InChIKey: ILEIQMVEXJXGLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-ethyl-N-[(2-methoxyphenyl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-ethyl-N-[(2-methoxyphenyl)methyl]-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-cyclopropyl-6-ethyl-N-(2-methoxybenzyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.937905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8492843
• LogD (pH = 7.4): 1.8491753
• Log P: 1.8492868
• 摩尔折射率: 94.2902 cm^3
• 极化性: 35.418865 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.88
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6