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

• ChemBase编号: 702597
• 分子式: C16H16F2N2O3
• 平均质量: 322.3066464
• 单一同位素质量: 322.11289882
• SMILES: c1(c(CNC(=O)C(O)CC)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CCC(C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F)O
• InChI: InChI=1S/C16H16F2N2O3/c1-2-14(21)15(22)20-9-10-4-3-7-19-16(10)23-11-5-6-12(17)13(18)8-11/h3-8,14,21H,2,9H2,1H3,(H,20,22)
• InChIKey: SHYFVSFRHCRROU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.9907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3543105
• LogD (pH = 7.4): 2.3543649
• Log P: 2.3543756
• 摩尔折射率: 79.5255 cm^3
• 极化性: 30.240746 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: 1.98
• LOG S: -3.24
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6