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

• ChemBase编号: 505980
• 分子式: C14H13ClF3N3O
• 平均质量: 331.7207296
• 单一同位素质量: 331.06992439
• SMILES: c1(C(=O)N(Cc2nc(c[nH]2)C)C)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1cc(ccc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C14H13ClF3N3O/c1-8-6-19-12(20-8)7-21(2)13(22)10-5-9(14(16,17)18)3-4-11(10)15/h3-6H,7H2,1-2H3,(H,19,20)
• InChIKey: JZNNFIVSSGBMEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9353647
• LogD (pH = 7.4): 2.5444665
• Log P: 2.563671
• 摩尔折射率: 77.1942 cm^3
• 极化性: 28.160538 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.68
• LOG S: -3.91
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4