N-[(5-ethylpyridin-2-yl)methyl]-3-fluoro-4-hydroxy-N-methylbenzamide

• ChemBase编号: 675706
• 分子式: C16H17FN2O2
• 平均质量: 288.3167832
• 单一同位素质量: 288.12740601
• SMILES: C(=O)(N(Cc1ncc(cc1)CC)C)c1cc(c(cc1)O)F
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C16H17FN2O2/c1-3-11-4-6-13(18-9-11)10-19(2)16(21)12-5-7-15(20)14(17)8-12/h4-9,20H,3,10H2,1-2H3
• InChIKey: XRVVQHYLWUCMBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-3-fluoro-4-hydroxy-N-methylbenzamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-3-fluoro-4-hydroxy-N-methylbenzamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-3-fluoro-4-hydroxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 7.4399834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6028767
• LogD (pH = 7.4): 2.377434
• Log P: 2.6566374
• 摩尔折射率: 78.7028 cm^3
• 极化性: 29.424892 Å^3
• 极化表面积: 53.43 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: 1.77
• LOG S: -0.94
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4