2-chloro-5-acetamido-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 504715
• 分子式: C15H17ClN4O2
• 平均质量: 320.77408
• 单一同位素质量: 320.10400348
• SMILES: c1(C(=O)N(Cc2nc(c[nH]2)C)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N(Cc1[nH]cc(n1)C)C)Cl
• InChI: InChI=1S/C15H17ClN4O2/c1-9-7-17-14(18-9)8-20(3)15(22)12-6-11(19-10(2)21)4-5-13(12)16/h4-7H,8H2,1-3H3,(H,17,18)(H,19,21)
• InChIKey: PJFNJDLQTAPIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• 别名: 5-(acetylamino)-2-chloro-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.703153
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.29522663
• LogD (pH = 7.4): 0.9043282
• Log P: 0.923533
• 摩尔折射率: 86.0835 cm^3
• 极化性: 31.83373 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.57
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4