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

• ChemBase编号: 860029
• 分子式: C15H15ClF3N3O
• 平均质量: 345.7473096
• 单一同位素质量: 345.08557446
• SMILES: c1(cc(C(F)(F)F)ccc1Cl)C(=O)NCCn1c(c(nc1)C)C
• Canonical SMILES: O=C(c1cc(ccc1Cl)C(F)(F)F)NCCn1cnc(c1C)C
• InChI: InChI=1S/C15H15ClF3N3O/c1-9-10(2)22(8-21-9)6-5-20-14(23)12-7-11(15(17,18)19)3-4-13(12)16/h3-4,7-8H,5-6H2,1-2H3,(H,20,23)
• InChIKey: MEVHVDLSWDCBKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.221596
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8046938
• LogD (pH = 7.4): 2.6020486
• Log P: 2.7673137
• 摩尔折射率: 82.4933 cm^3
• 极化性: 29.896908 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.25
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5