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

• ChemBase编号: 333874
• 分子式: C20H16F2N2O3
• 平均质量: 370.3494464
• 单一同位素质量: 370.11289882
• SMILES: c1(C(=O)NCc2c(Oc3cc(c(cc3)F)F)nccc2)c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F)O
• InChI: InChI=1S/C20H16F2N2O3/c1-12-4-7-18(25)15(9-12)19(26)24-11-13-3-2-8-23-20(13)27-14-5-6-16(21)17(22)10-14/h2-10,25H,11H2,1H3,(H,24,26)
• InChIKey: WRTAGPHPAHFZGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.544802
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.793914
• LogD (pH = 7.4): 4.7645254
• Log P: 4.7943673
• 摩尔折射率: 96.498 cm^3
• 极化性: 35.788765 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: 4.3
• LOG S: -4.99
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5