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

• ChemBase编号: 411701
• 分子式: C15H17Cl2N3O2
• 平均质量: 342.22038
• 单一同位素质量: 341.06978216
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cc(c(c(c1)Cl)C)Cl)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(Cl)c(c(c1)Cl)C)Cc1nccn1C
• InChI: InChI=1S/C15H17Cl2N3O2/c1-10-12(16)7-11(8-13(10)17)15(22)20(5-6-21)9-14-18-3-4-19(14)2/h3-4,7-8,21H,5-6,9H2,1-2H3
• InChIKey: ACODIILOPGDROU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6569322
• LogD (pH = 7.4): 2.1878335
• Log P: 2.2054925
• 摩尔折射率: 87.664 cm^3
• 极化性: 33.06518 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.97
• LOG S: -3.38
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5