N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(4-oxo-1,4-dihydropyridin-1-yl)acetamide

• ChemBase编号: 386252
• 分子式: C19H15F2N3O3
• 平均质量: 371.3375064
• 单一同位素质量: 371.1081478
• SMILES: c1(c(CNC(=O)Cn2ccc(=O)cc2)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C(Cn1ccc(=O)cc1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H15F2N3O3/c20-16-4-3-15(10-17(16)21)27-19-13(2-1-7-22-19)11-23-18(26)12-24-8-5-14(25)6-9-24/h1-10H,11-12H2,(H,23,26)
• InChIKey: SUERFYOLYMQRKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(4-oxo-1,4-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(4-oxopyridin-1-yl)acetamide
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(4-oxopyridin-1(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.414199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4384007
• LogD (pH = 7.4): 2.4384644
• Log P: 2.4384656
• 摩尔折射率: 95.1574 cm^3
• 极化性: 35.12789 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.08
• LOG S: -2.83
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6