2-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 616856
• 分子式: C20H19F2N3O2
• 平均质量: 371.3805664
• 单一同位素质量: 371.1445333
• SMILES: c12c(noc1CCN(C2)Cc1c(c(=O)c(c[nH]1)C)C)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H19F2N3O2/c1-11-8-23-17(12(2)20(11)26)10-25-6-5-18-14(9-25)19(24-27-18)13-3-4-15(21)16(22)7-13/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,23,26)
• InChIKey: SNRDXSQDPOYIFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.837635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9104466
• LogD (pH = 7.4): 2.9996965
• Log P: 3.0674481
• 摩尔折射率: 99.9693 cm^3
• 极化性: 37.56829 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.63
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3