N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3,5-dihydroxy-4-methylbenzamide

• ChemBase编号: 412880
• 分子式: C20H17FN2O4
• 平均质量: 368.3583832
• 单一同位素质量: 368.11723525
• SMILES: c1(c(CNC(=O)c2cc(c(c(c2)O)C)O)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(c1cc(O)c(c(c1)O)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H17FN2O4/c1-12-16(24)9-14(10-17(12)25)19(26)23-11-13-5-4-8-22-20(13)27-18-7-3-2-6-15(18)21/h2-10,24-25H,11H2,1H3,(H,23,26)
• InChIKey: UHHCYFKNIRUMGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3,5-dihydroxy-4-methylbenzamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3,5-dihydroxy-4-methylbenzamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3,5-dihydroxy-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.999271
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6979089
• LogD (pH = 7.4): 3.6873648
• Log P: 3.6981003
• 摩尔折射率: 98.2625 cm^3
• 极化性: 36.70469 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.91
• LOG S: -3.79
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 5