3,5-dichloro-N,4-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 707309
• 分子式: C14H15Cl2N3O
• 平均质量: 312.1944
• 单一同位素质量: 311.05921748
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1cc(Cl)c(c(c1)Cl)C)C
• InChI: InChI=1S/C14H15Cl2N3O/c1-8-6-17-13(18-8)7-19(3)14(20)10-4-11(15)9(2)12(16)5-10/h4-6H,7H2,1-3H3,(H,17,18)
• InChIKey: ZIZADDKIKYXQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N,4-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 3,5-dichloro-N,4-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• 别名: 3,5-dichloro-N,4-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1749823
• LogD (pH = 7.4): 2.784084
• Log P: 2.8032887
• 摩尔折射率: 81.0665 cm^3
• 极化性: 30.575441 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.62
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3