2,6-difluoro-N-(1H-imidazol-2-ylmethyl)-3-methylbenzamide

• ChemBase编号: 360888
• 分子式: C12H11F2N3O
• 平均质量: 251.2320464
• 单一同位素质量: 251.08701843
• SMILES: c1(C(=O)NCc2ncc[nH]2)c(c(ccc1F)C)F
• Canonical SMILES: O=C(c1c(F)ccc(c1F)C)NCc1[nH]ccn1
• InChI: InChI=1S/C12H11F2N3O/c1-7-2-3-8(13)10(11(7)14)12(18)17-6-9-15-4-5-16-9/h2-5H,6H2,1H3,(H,15,16)(H,17,18)
• InChIKey: LJUDJFICEVMQNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-(1H-imidazol-2-ylmethyl)-3-methylbenzamide
• IUPAC传统名: 2,6-difluoro-N-(1H-imidazol-2-ylmethyl)-3-methylbenzamide
• 别名: 2,6-difluoro-N-(1H-imidazol-2-ylmethyl)-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.670988
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.8922618
• LogD (pH = 7.4): 1.5005146
• Log P: 1.525557
• 摩尔折射率: 62.4015 cm^3
• 极化性: 22.653025 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.17
• LOG S: -2.49
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3