2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methylbenzamide

• ChemBase编号: 383345
• 分子式: C13H13F2N3O2
• 平均质量: 281.2580264
• 单一同位素质量: 281.09758311
• SMILES: c1(C(=O)N(Cc2ncc[nH]2)C)c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C13H13F2N3O2/c1-18(7-10-16-5-6-17-10)13(19)8-3-4-9(14)12(20-2)11(8)15/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: IBHDORABQNXHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methylbenzamide
• IUPAC传统名: 2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methylbenzamide
• 别名: 2,4-difluoro-N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.6071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44789043
• LogD (pH = 7.4): 1.0534325
• Log P: 1.0781404
• 摩尔折射率: 68.7202 cm^3
• 极化性: 25.281307 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.85
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4