N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-hydroxy-4-methylbenzamide

• ChemBase编号: 820462
• 分子式: C20H16F2N2O3
• 平均质量: 370.3494464
• 单一同位素质量: 370.11289882
• SMILES: c1(c(CNC(=O)c2cc(c(cc2)C)O)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H16F2N2O3/c1-12-4-5-13(9-18(12)25)19(26)24-11-14-3-2-8-23-20(14)27-15-6-7-16(21)17(22)10-15/h2-10,25H,11H2,1H3,(H,24,26)
• InChIKey: YQOCCLYQJLUTGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.203144
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.144217
• LogD (pH = 7.4): 4.137628
• Log P: 4.1443677
• 摩尔折射率: 96.498 cm^3
• 极化性: 35.78813 Å^3
• 极化表面积: 71.45 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: 4
• 质子供体: 2
• Log P: 3.61
• LOG S: -4.4
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5