N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 656517
• 分子式: C21H19FN2O3
• 平均质量: 366.3855632
• 单一同位素质量: 366.1379707
• SMILES: c1(C(=O)N(Cc2cc(F)ccc2)Cc2ccc(cc2)OC)c[nH]c(=O)cc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccc(=O)[nH]c1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H19FN2O3/c1-27-19-8-5-15(6-9-19)13-24(14-16-3-2-4-18(22)11-16)21(26)17-7-10-20(25)23-12-17/h2-12H,13-14H2,1H3,(H,23,25)
• InChIKey: AFWXVQPWMMJXMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-(3-fluorobenzyl)-N-(4-methoxybenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.586984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5262985
• LogD (pH = 7.4): 2.5260522
• Log P: 2.526302
• 摩尔折射率: 101.5649 cm^3
• 极化性: 38.037365 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: 2.4
• LOG S: -3.92
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6