N-cyclopropyl-6-ethyl-N-[(2-methoxyphenyl)methyl]-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 821051
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N(C1CC1)Cc1ccccc1OC
• InChI: InChI=1S/C21H26N2O3/c1-5-18-14(2)12-17(20(24)22(18)3)21(25)23(16-10-11-16)13-15-8-6-7-9-19(15)26-4/h6-9,12,16H,5,10-11,13H2,1-4H3
• InChIKey: VCJYLFYEZPYBNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-ethyl-N-[(2-methoxyphenyl)methyl]-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-6-ethyl-N-[(2-methoxyphenyl)methyl]-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-cyclopropyl-6-ethyl-N-(2-methoxybenzyl)-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4685128
• LogD (pH = 7.4): 2.4685133
• Log P: 2.4685133
• 摩尔折射率: 103.544 cm^3
• 极化性: 39.10035 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.66
• LOG S: -4.05
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6