N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 672808
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(Cc1nc(on1)C1CC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc([nH]c1=O)c1ccccc1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C20H20N4O3/c1-2-24(12-17-22-19(27-23-17)14-8-9-14)20(26)15-10-11-16(21-18(15)25)13-6-4-3-5-7-13/h3-7,10-11,14H,2,8-9,12H2,1H3,(H,21,25)
• InChIKey: LAHFWHNKBCMOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.109035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6962591
• LogD (pH = 7.4): 1.6954943
• Log P: 1.696269
• 摩尔折射率: 102.7462 cm^3
• 极化性: 37.62058 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.48
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6