2,6-difluoro-N,3-dimethyl-N-[1-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 716092
• 分子式: C16H16F2N2O
• 平均质量: 290.3078464
• 单一同位素质量: 290.12306958
• SMILES: C(=O)(c1c(c(ccc1F)C)F)N(C(c1cnccc1)C)C
• Canonical SMILES: CC(N(C(=O)c1c(F)ccc(c1F)C)C)c1cccnc1
• InChI: InChI=1S/C16H16F2N2O/c1-10-6-7-13(17)14(15(10)18)16(21)20(3)11(2)12-5-4-8-19-9-12/h4-9,11H,1-3H3
• InChIKey: HPCHPWJJCYPRPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N,3-dimethyl-N-[1-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 2,6-difluoro-N,3-dimethyl-N-[1-(pyridin-3-yl)ethyl]benzamide
• 别名: 2,6-difluoro-N,3-dimethyl-N-(1-pyridin-3-ylethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9245784
• LogD (pH = 7.4): 2.9924822
• Log P: 2.9934392
• 摩尔折射率: 77.2783 cm^3
• 极化性: 28.511585 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 0.82
• LOG S: -0.72
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3