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

• ChemBase编号: 436850
• 分子式: C16H17FN2O3
• 平均质量: 304.3161832
• 单一同位素质量: 304.12232063
• SMILES: c1(c(CNC(=O)C(O)CC)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CCC(C(=O)NCc1cccnc1Oc1ccccc1F)O
• InChI: InChI=1S/C16H17FN2O3/c1-2-13(20)15(21)19-10-11-6-5-9-18-16(11)22-14-8-4-3-7-12(14)17/h3-9,13,20H,2,10H2,1H3,(H,19,21)
• InChIKey: XPSLZRKDOANWSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.581073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.211619
• LogD (pH = 7.4): 2.2116704
• Log P: 2.2116737
• 摩尔折射率: 79.3091 cm^3
• 极化性: 30.491922 Å^3
• 极化表面积: 71.45 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: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.79
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6