2-(2-fluorophenyl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 683650
• 分子式: C21H19FN2O2
• 平均质量: 350.3861632
• 单一同位素质量: 350.14305608
• SMILES: c1(c(CNC(=O)Cc2c(F)cccc2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(Cc1ccccc1F)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C21H19FN2O2/c1-15-7-2-5-11-19(15)26-21-17(9-6-12-23-21)14-24-20(25)13-16-8-3-4-10-18(16)22/h2-12H,13-14H2,1H3,(H,24,25)
• InChIKey: KMIZMJUTKKELCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.077202
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2853312
• LogD (pH = 7.4): 4.2853956
• Log P: 4.285396
• 摩尔折射率: 98.3521 cm^3
• 极化性: 37.497204 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.35
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6