N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 593645
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCCc1nc2c(n1C)cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H20N4O2/c1-26-19-10-6-5-9-18(19)24-20(26)13-14-23-21(27)16-11-12-17(25-22(16)28)15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H,23,27)(H,25,28)
• InChIKey: ZQCAEIAJECFLJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.110143
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6880893
• LogD (pH = 7.4): 1.8598193
• Log P: 1.8633295
• 摩尔折射率: 108.9678 cm^3
• 极化性: 42.017437 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.52
• LOG S: -4.07
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5