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

• ChemBase编号: 632757
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1c(onc1CNC(=O)c1cnc(c2c(ccc(c2)OC)OC)cc1)C(C)C
• Canonical SMILES: COc1ccc(cc1c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)OC
• InChI: InChI=1S/C20H22N4O4/c1-12(2)20-23-18(24-28-20)11-22-19(25)13-5-7-16(21-10-13)15-9-14(26-3)6-8-17(15)27-4/h5-10,12H,11H2,1-4H3,(H,22,25)
• InChIKey: CTBINEIBXBWAIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.446515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8146873
• LogD (pH = 7.4): 2.8148832
• Log P: 2.814886
• 摩尔折射率: 103.9483 cm^3
• 极化性: 40.250156 Å^3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.57
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7