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

• ChemBase编号: 740879
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(nnc(o1)C)C(=O)NC(c1c(ccc(c1)C)C)c1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)C(c1cccnc1)NC(=O)c1nnc(o1)C)C
• InChI: InChI=1S/C18H18N4O2/c1-11-6-7-12(2)15(9-11)16(14-5-4-8-19-10-14)20-17(23)18-22-21-13(3)24-18/h4-10,16H,1-3H3,(H,20,23)
• InChIKey: XQVBMJSKFIDZAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.104979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7833968
• LogD (pH = 7.4): 1.8466029
• Log P: 1.8474952
• 摩尔折射率: 91.6975 cm^3
• 极化性: 33.711113 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: 2.14
• LOG S: -2.08
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4