2-(4-fluorophenyl)-2-hydroxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 519538
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c1(c(CNC(=O)C(c2ccc(cc2)F)O)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)NCc1cccnc1Oc1ccc(nc1)C)O
• InChI: InChI=1S/C20H18FN3O3/c1-13-4-9-17(12-23-13)27-20-15(3-2-10-22-20)11-24-19(26)18(25)14-5-7-16(21)8-6-14/h2-10,12,18,25H,11H2,1H3,(H,24,26)
• InChIKey: PIKYPUDSFXNXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-hydroxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-2-hydroxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide
• 别名: 2-(4-fluorophenyl)-2-hydroxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.133062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8335291
• LogD (pH = 7.4): 1.9684565
• Log P: 1.9705142
• 摩尔折射率: 97.0837 cm^3
• 极化性: 37.250828 Å^3
• 极化表面积: 84.34 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: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.56
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6