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

• ChemBase编号: 761185
• 分子式: C21H19FN2O2
• 平均质量: 350.3861632
• 单一同位素质量: 350.14305608
• SMILES: c1(c(CNC(=O)C(c2ccccc2)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(C(c1ccccc1)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C21H19FN2O2/c1-15(16-8-3-2-4-9-16)20(25)24-14-17-10-7-13-23-21(17)26-19-12-6-5-11-18(19)22/h2-13,15H,14H2,1H3,(H,24,25)
• InChIKey: XZOXZZJNFNCGDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3574
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3149066
• LogD (pH = 7.4): 4.3149605
• Log P: 4.314961
• 摩尔折射率: 97.8854 cm^3
• 极化性: 37.572807 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: 2.89
• LOG S: -4.22
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6