N'-(3,5-dimethylphenyl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanediamide

• ChemBase编号: 392837
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n(ccn1)C)CN(C(=O)CC(=O)Nc1cc(cc(c1)C)C)CC
• Canonical SMILES: CCN(C(=O)CC(=O)Nc1cc(C)cc(c1)C)Cc1nccn1C
• InChI: InChI=1S/C18H24N4O2/c1-5-22(12-16-19-6-7-21(16)4)18(24)11-17(23)20-15-9-13(2)8-14(3)10-15/h6-10H,5,11-12H2,1-4H3,(H,20,23)
• InChIKey: LIKYUQCVEHJQSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.099489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.481368
• LogD (pH = 7.4): 2.0124187
• Log P: 2.0300906
• 摩尔折射率: 95.5028 cm^3
• 极化性: 35.48327 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.06
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6