4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-propanamidobenzamide

• ChemBase编号: 605672
• 分子式: C15H17ClN4O2
• 平均质量: 320.77408
• 单一同位素质量: 320.10400348
• SMILES: c1(C(=O)N(Cc2ncc[nH]2)C)c(NC(=O)CC)cc(cc1)Cl
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C15H17ClN4O2/c1-3-14(21)19-12-8-10(16)4-5-11(12)15(22)20(2)9-13-17-6-7-18-13/h4-8H,3,9H2,1-2H3,(H,17,18)(H,19,21)
• InChIKey: VJIGTFDEGOYSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-propanamidobenzamide
• IUPAC传统名: 4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-propanamidobenzamide
• 别名: 4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(propionylamino)benzamide

理论计算性质

JChem

• Acid pKa: 12.229627
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5124485
• LogD (pH = 7.4): 2.1179872
• Log P: 2.1426988
• 摩尔折射率: 86.1189 cm^3
• 极化性: 31.898407 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: 1.4
• LOG S: -2.73
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5