N-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 462544
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N(Cc1ncccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cccn(c1=O)C)Cc1ccccn1
• InChI: InChI=1S/C21H21N3O3/c1-23-13-5-7-19(20(23)25)21(26)24(15-17-6-3-4-12-22-17)14-16-8-10-18(27-2)11-9-16/h3-13H,14-15H2,1-2H3
• InChIKey: HWKIVZBSEAPCDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-(4-methoxybenzyl)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6056052
• LogD (pH = 7.4): 1.6230378
• Log P: 1.623265
• 摩尔折射率: 103.6412 cm^3
• 极化性: 39.314926 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 0.71
• LOG S: -1.16
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6