2-(difluoromethoxy)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 531765
• 分子式: C14H15F2N3O2
• 平均质量: 295.2846064
• 单一同位素质量: 295.11323318
• SMILES: C(=O)(c1c(OC(F)F)cccc1)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: FC(Oc1ccccc1C(=O)N(Cc1[nH]cc(n1)C)C)F
• InChI: InChI=1S/C14H15F2N3O2/c1-9-7-17-12(18-9)8-19(2)13(20)10-5-3-4-6-11(10)21-14(15)16/h3-7,14H,8H2,1-2H3,(H,17,18)
• InChIKey: SNPYMXJLTSONRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2225586
• LogD (pH = 7.4): 1.8316603
• Log P: 1.8508649
• 摩尔折射率: 72.8878 cm^3
• 极化性: 27.089876 Å^3
• 极化表面积: 58.22 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: 0.9
• LOG S: -2.12
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5