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

• ChemBase编号: 602951
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(onc1CNC(=O)c1cnc(c2c(cc(cc2C)OC)C)cc1)C(C)C
• Canonical SMILES: COc1cc(C)c(c(c1)C)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C21H24N4O3/c1-12(2)21-24-18(25-28-21)11-23-20(26)15-6-7-17(22-10-15)19-13(3)8-16(27-5)9-14(19)4/h6-10,12H,11H2,1-5H3,(H,23,26)
• InChIKey: KHTKALIUSASIFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.583335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.009977
• LogD (pH = 7.4): 4.0105762
• Log P: 4.0105844
• 摩尔折射率: 107.5675 cm^3
• 极化性: 41.242184 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.62
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6