6-(2,5-dimethylphenyl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 660830
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(onc1CNC(=O)c1cnc(c2c(ccc(c2)C)C)cc1)C(C)C
• Canonical SMILES: Cc1ccc(c(c1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C20H22N4O2/c1-12(2)20-23-18(24-26-20)11-22-19(25)15-7-8-17(21-10-15)16-9-13(3)5-6-14(16)4/h5-10,12H,11H2,1-4H3,(H,22,25)
• InChIKey: CBFUBDCTFVCSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylphenyl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethylphenyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(2,5-dimethylphenyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.558863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2058635
• LogD (pH = 7.4): 4.206658
• Log P: 4.2066684
• 摩尔折射率: 101.1043 cm^3
• 极化性: 38.72493 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.57
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5