3-(difluoromethoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide

• ChemBase编号: 762275
• 分子式: C13H13F2N3O2
• 平均质量: 281.2580264
• 单一同位素质量: 281.09758311
• SMILES: C(=O)(N(Cc1ncc[nH]1)C)c1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N(Cc1ncc[nH]1)C)F
• InChI: InChI=1S/C13H13F2N3O2/c1-18(8-11-16-5-6-17-11)12(19)9-3-2-4-10(7-9)20-13(14)15/h2-7,13H,8H2,1H3,(H,16,17)
• InChIKey: XEYMVSKEHLHTFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(difluoromethoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
• IUPAC传统名: 3-(difluoromethoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
• 别名: 3-(difluoromethoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.6071005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0892446
• LogD (pH = 7.4): 1.6947868
• Log P: 1.7194948
• 摩尔折射率: 68.2963 cm^3
• 极化性: 25.34207 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: 0.73
• LOG S: -1.88
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5