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

• ChemBase编号: 545585
• 分子式: C15H15FN2O3
• 平均质量: 290.2896032
• 单一同位素质量: 290.10667057
• SMILES: c1(c(CNC(=O)[C@H](O)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C([C@H](O)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C15H15FN2O3/c1-10(19)14(20)18-9-11-5-4-8-17-15(11)21-13-7-3-2-6-12(13)16/h2-8,10,19H,9H2,1H3,(H,18,20)/t10-/m1/s1
• InChIKey: JZMOAIKALHLKOP-SNVBAGLBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.561284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6890966
• LogD (pH = 7.4): 1.689148
• Log P: 1.6891513
• 摩尔折射率: 74.7851 cm^3
• 极化性: 28.661148 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.24
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5