2-[(2,6-dimethylphenyl)amino]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]propanamide

• ChemBase编号: 347290
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1nc(oc1CNC(=O)C(Nc1c(cccc1C)C)C)C
• Canonical SMILES: O=C(C(Nc1c(C)cccc1C)C)NCc1nnc(o1)C
• InChI: InChI=1S/C15H20N4O2/c1-9-6-5-7-10(2)14(9)17-11(3)15(20)16-8-13-19-18-12(4)21-13/h5-7,11,17H,8H2,1-4H3,(H,16,20)
• InChIKey: VUDMUSXUJVKSEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dimethylphenyl)amino]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
• IUPAC传统名: 2-[(2,6-dimethylphenyl)amino]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
• 别名: N~2~-(2,6-dimethylphenyl)-N~1~-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]alaninamide

理论计算性质

JChem

• Acid pKa: 12.554315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.838184
• LogD (pH = 7.4): 0.8384852
• Log P: 0.83849174
• 摩尔折射率: 82.9375 cm^3
• 极化性: 30.059134 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.3
• LOG S: -2.91
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5