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

• ChemBase编号: 350308
• 分子式: C20H18N2O2
• 平均质量: 318.36912
• 单一同位素质量: 318.13682783
• SMILES: c1(=O)cc(C(=O)NCc2cc(c3ccccc3)ccc2)ccn1C
• Canonical SMILES: O=C(c1ccn(c(=O)c1)C)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C20H18N2O2/c1-22-11-10-18(13-19(22)23)20(24)21-14-15-6-5-9-17(12-15)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,21,24)
• InChIKey: DILPWRIAYCETCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585757
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4640234
• LogD (pH = 7.4): 2.4640238
• Log P: 2.4640238
• 摩尔折射率: 95.4089 cm^3
• 极化性: 37.246346 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.26
• LOG S: -3.45
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4