N,6-dimethyl-4-oxo-N-[(4-phenoxyphenyl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 777461
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)c(=O)cc([nH]c1)C
• Canonical SMILES: CN(C(=O)c1c[nH]c(cc1=O)C)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C21H20N2O3/c1-15-12-20(24)19(13-22-15)21(25)23(2)14-16-8-10-18(11-9-16)26-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,22,24)
• InChIKey: OWJIORBGZNSAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-4-oxo-N-[(4-phenoxyphenyl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N,6-dimethyl-4-oxo-N-[(4-phenoxyphenyl)methyl]-1H-pyridine-3-carboxamide
• 别名: N,6-dimethyl-4-oxo-N-(4-phenoxybenzyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.123461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.928237
• LogD (pH = 7.4): 2.9282293
• Log P: 2.9282372
• 摩尔折射率: 101.9788 cm^3
• 极化性: 38.4311 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.73
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5