2-(4-fluorophenyl)-2-hydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 536165
• 分子式: C21H19FN2O4
• 平均质量: 382.3849632
• 单一同位素质量: 382.13288532
• SMILES: c1(c(CNC(=O)C(c2ccc(cc2)F)O)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C(c1ccc(cc1)F)O
• InChI: InChI=1S/C21H19FN2O4/c1-27-17-6-2-3-7-18(17)28-21-15(5-4-12-23-21)13-24-20(26)19(25)14-8-10-16(22)11-9-14/h2-12,19,25H,13H2,1H3,(H,24,26)
• InChIKey: XBVAOXSHVLCSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-hydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-2-hydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}acetamide
• 别名: 2-(4-fluorophenyl)-2-hydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.173508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8990884
• LogD (pH = 7.4): 2.8991375
• Log P: 2.8991451
• 摩尔折射率: 101.1123 cm^3
• 极化性: 38.90113 Å^3
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.08
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 7