N-(diphenylmethyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 766358
• 分子式: C20H18N2O2
• 平均质量: 318.36912
• 单一同位素质量: 318.13682783
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccn(c1=O)C)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H18N2O2/c1-22-14-8-13-17(20(22)24)19(23)21-18(15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-14,18H,1H3,(H,21,23)
• InChIKey: QDIXLQMSNWZJBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(diphenylmethyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(diphenylmethyl)-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-(diphenylmethyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.01604
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7532277
• LogD (pH = 7.4): 2.753227
• Log P: 2.7532277
• 摩尔折射率: 94.6306 cm^3
• 极化性: 35.86095 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: 2.45
• LOG S: -3.61
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4