N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-phenylpropanamide

• ChemBase编号: 824430
• 分子式: C21H18F2N2O2
• 平均质量: 368.3766264
• 单一同位素质量: 368.13363427
• SMILES: c1(c(CNC(=O)C(c2ccccc2)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: O=C(C(c1ccccc1)C)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C21H18F2N2O2/c1-14(15-6-3-2-4-7-15)20(26)25-13-16-8-5-11-24-21(16)27-19-10-9-17(22)12-18(19)23/h2-12,14H,13H2,1H3,(H,25,26)
• InChIKey: UZWGIZGEHWUNCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-phenylpropanamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-phenylpropanamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.715344
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.457608
• LogD (pH = 7.4): 4.457662
• Log P: 4.457663
• 摩尔折射率: 98.1018 cm^3
• 极化性: 37.25822 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: 3.22
• LOG S: -4.64
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6