N'-(2,4-dimethylphenyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanediamide

• ChemBase编号: 645452
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(nonc1C)CN(C(=O)CC(=O)Nc1c(cc(cc1)C)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C16H20N4O3/c1-10-5-6-13(11(2)7-10)17-15(21)8-16(22)20(4)9-14-12(3)18-23-19-14/h5-7H,8-9H2,1-4H3,(H,17,21)
• InChIKey: DVMJKDFWLWOIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethylphenyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanediamide
• IUPAC传统名: N'-(2,4-dimethylphenyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanediamide
• 别名: N'-(2,4-dimethylphenyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.17197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2965974
• LogD (pH = 7.4): 1.2965966
• Log P: 1.2965974
• 摩尔折射率: 88.0156 cm^3
• 极化性: 31.991545 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5