N'-(3-chloro-4-fluorophenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanediamide

• ChemBase编号: 777678
• 分子式: C15H16ClFN4O2
• 平均质量: 338.7645432
• 单一同位素质量: 338.09458167
• SMILES: n1c([nH]cc1C)CN(C(=O)CC(=O)Nc1cc(c(cc1)F)Cl)C
• Canonical SMILES: O=C(CC(=O)N(Cc1[nH]cc(n1)C)C)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H16ClFN4O2/c1-9-7-18-13(19-9)8-21(2)15(23)6-14(22)20-10-3-4-12(17)11(16)5-10/h3-5,7H,6,8H2,1-2H3,(H,18,19)(H,20,22)
• InChIKey: AEQSLFOUGJJZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-4-fluorophenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanediamide
• IUPAC传统名: N'-(3-chloro-4-fluorophenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]propanediamide
• 别名: N'-(3-chloro-4-fluorophenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.038098
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6723979
• LogD (pH = 7.4): 1.2816639
• Log P: 1.3008804
• 摩尔折射率: 85.3878 cm^3
• 极化性: 31.806334 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.08
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5