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

• ChemBase编号: 474664
• 分子式: C15H15F2N3O3
• 平均质量: 323.2947064
• 单一同位素质量: 323.1081478
• SMILES: c1(c(CNC(=O)C(O)CN)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: NCC(C(=O)NCc1cccnc1Oc1ccc(cc1F)F)O
• InChI: InChI=1S/C15H15F2N3O3/c16-10-3-4-13(11(17)6-10)23-15-9(2-1-5-19-15)8-20-14(22)12(21)7-18/h1-6,12,21H,7-8,18H2,(H,20,22)
• InChIKey: MSJIFVDIPKOUIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.886169
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0320907
• LogD (pH = 7.4): -0.4404186
• Log P: 0.6780614
• 摩尔折射率: 78.2027 cm^3
• 极化性: 29.949974 Å^3
• 极化表面积: 97.47 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: 5
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.52
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 6