N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 333820
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc([nH]c1=O)c1ccccc1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C20H16N4O3/c1-24(12-13-7-9-17-18(11-13)23-27-22-17)20(26)15-8-10-16(21-19(15)25)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,25)
• InChIKey: JFCHXZFSWUICCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.109146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6169052
• LogD (pH = 7.4): 1.616164
• Log P: 1.6169149
• 摩尔折射率: 102.1077 cm^3
• 极化性: 38.56779 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.35
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4