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

• ChemBase编号: 735339
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(nnc(o1)C)C(=O)NC(c1c(cc(cc1)C)C)CC
• Canonical SMILES: CCC(c1ccc(cc1C)C)NC(=O)c1nnc(o1)C
• InChI: InChI=1S/C15H19N3O2/c1-5-13(12-7-6-9(2)8-10(12)3)16-14(19)15-18-17-11(4)20-15/h6-8,13H,5H2,1-4H3,(H,16,19)
• InChIKey: CQUYMYALMDBMRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.172797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2200248
• LogD (pH = 7.4): 2.2200184
• Log P: 2.2200248
• 摩尔折射率: 78.5144 cm^3
• 极化性: 28.706993 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.57
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4