N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(2-hydroxyphenyl)acetamide

• ChemBase编号: 386145
• 分子式: C20H17FN2O3
• 平均质量: 352.3589832
• 单一同位素质量: 352.12232063
• SMILES: c1(c(CNC(=O)Cc2c(O)cccc2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(Cc1ccccc1O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H17FN2O3/c21-16-8-2-4-10-18(16)26-20-15(7-5-11-22-20)13-23-19(25)12-14-6-1-3-9-17(14)24/h1-11,24H,12-13H2,(H,23,25)
• InChIKey: GRGYIHWSIVJLKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(2-hydroxyphenyl)acetamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(2-hydroxyphenyl)acetamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(2-hydroxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.28618
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4682844
• LogD (pH = 7.4): 3.4628348
• Log P: 3.4684095
• 摩尔折射率: 95.2918 cm^3
• 极化性: 36.352776 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.73
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6