4,6-dimethyl-2-oxo-N-[(4-phenylphenyl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 700727
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H20N2O2/c1-14-12-15(2)23-21(25)19(14)20(24)22-13-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: KTJYXYUFGPOECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-[(4-phenylphenyl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-[(4-phenylphenyl)methyl]-1H-pyridine-3-carboxamide
• 别名: N-(4-biphenylylmethyl)-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034837
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8379698
• LogD (pH = 7.4): 2.8378818
• Log P: 2.837971
• 摩尔折射率: 100.6884 cm^3
• 极化性: 39.092422 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.26
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4