N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 667121
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)Cc2cc(ccc2)C)[nH]c(=O)ccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cccc(=O)[nH]1)Cc1cccc(c1)C
• InChI: InChI=1S/C22H22N2O3/c1-16-7-5-8-17(13-16)14-24(15-18-9-3-4-11-20(18)27-2)22(26)19-10-6-12-21(25)23-19/h3-13H,14-15H2,1-2H3,(H,23,25)
• InChIKey: ZQXYFSCMFGOPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-(2-methoxybenzyl)-N-(3-methylbenzyl)-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.566302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.089561
• LogD (pH = 7.4): 3.0869806
• Log P: 3.0895944
• 摩尔折射率: 107.6958 cm^3
• 极化性: 40.136864 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: 2.76
• LOG S: -4.2
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6