3,4-difluoro-N-[(3-methylpyridin-4-yl)methyl]benzamide

• ChemBase编号: 411493
• 分子式: C14H12F2N2O
• 平均质量: 262.2546864
• 单一同位素质量: 262.09176945
• SMILES: C(=O)(c1cc(c(cc1)F)F)NCc1c(cncc1)C
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)NCc1ccncc1C
• InChI: InChI=1S/C14H12F2N2O/c1-9-7-17-5-4-11(9)8-18-14(19)10-2-3-12(15)13(16)6-10/h2-7H,8H2,1H3,(H,18,19)
• InChIKey: GPTNKYPTUHKLSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-difluoro-N-[(3-methylpyridin-4-yl)methyl]benzamide
• IUPAC传统名: 3,4-difluoro-N-[(3-methylpyridin-4-yl)methyl]benzamide
• 别名: 3,4-difluoro-N-[(3-methyl-4-pyridinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.116953
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.077451
• LogD (pH = 7.4): 2.3478274
• Log P: 2.353188
• 摩尔折射率: 67.9628 cm^3
• 极化性: 24.851568 Å^3
• 极化表面积: 41.99 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: 1
• Log P: 2.27
• LOG S: -3.98
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3