N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-(4-fluorophenyl)-2-hydroxyacetamide

• ChemBase编号: 490198
• 分子式: C20H16F2N2O3
• 平均质量: 370.3494464
• 单一同位素质量: 370.11289882
• SMILES: c1(c(CNC(=O)C(c2ccc(cc2)F)O)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(C(c1ccc(cc1)F)O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H16F2N2O3/c21-15-9-7-13(8-10-15)18(25)19(26)24-12-14-4-3-11-23-20(14)27-17-6-2-1-5-16(17)22/h1-11,18,25H,12H2,(H,24,26)
• InChIKey: WOHNDZHXACWSSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.84513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1994636
• LogD (pH = 7.4): 3.1995034
• Log P: 3.1995184
• 摩尔折射率: 94.8655 cm^3
• 极化性: 36.080074 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: 2.58
• LOG S: -4.1
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6