4-chloro-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-propanamidobenzamide

• ChemBase编号: 503496
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(C(=O)N(Cc2n(ccn2)CC)C)c(NC(=O)CC)cc(cc1)Cl
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C17H21ClN4O2/c1-4-16(23)20-14-10-12(18)6-7-13(14)17(24)21(3)11-15-19-8-9-22(15)5-2/h6-10H,4-5,11H2,1-3H3,(H,20,23)
• InChIKey: OSWGWZQZJMMLEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-propanamidobenzamide
• IUPAC传统名: 4-chloro-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-2-propanamidobenzamide
• 别名: 4-chloro-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-(propionylamino)benzamide

理论计算性质

JChem

• Acid pKa: 12.465675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1888974
• LogD (pH = 7.4): 2.7065215
• Log P: 2.7231827
• 摩尔折射率: 95.7642 cm^3
• 极化性: 35.48459 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.46
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6