1-(4-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)cyclobutane-1-carboxamide

• ChemBase编号: 630050
• 分子式: C15H16ClN3O
• 平均质量: 289.76004
• 单一同位素质量: 289.09818983
• SMILES: C1(C(=O)NCc2ncc[nH]2)(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C15H16ClN3O/c16-12-4-2-11(3-5-12)15(6-1-7-15)14(20)19-10-13-17-8-9-18-13/h2-5,8-9H,1,6-7,10H2,(H,17,18)(H,19,20)
• InChIKey: GJOFAPNMXRURHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.242474
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7573575
• LogD (pH = 7.4): 2.3657422
• Log P: 2.3907852
• 摩尔折射率: 77.658 cm^3
• 极化性: 30.133356 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.77
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4