4-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 598761
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(C(=O)NC(c2ccc(cc2)C)c2ccncc2)nonc1C
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)c1nonc1C
• InChI: InChI=1S/C17H16N4O2/c1-11-3-5-13(6-4-11)16(14-7-9-18-10-8-14)19-17(22)15-12(2)20-23-21-15/h3-10,16H,1-2H3,(H,19,22)
• InChIKey: PXXSVONJMMRJTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: 4-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1,2,5-oxadiazole-3-carboxamide
• 别名: 4-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.792779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8518087
• LogD (pH = 7.4): 1.9565121
• Log P: 1.9580902
• 摩尔折射率: 86.4029 cm^3
• 极化性: 31.951187 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -3.27
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4