2-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 472691
• 分子式: C19H17FN2O4
• 平均质量: 356.3476832
• 单一同位素质量: 356.11723525
• SMILES: c12c(noc1CCN(C2)Cc1cc(=O)c(co1)OC)c1cc(F)ccc1
• Canonical SMILES: COc1coc(cc1=O)CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C19H17FN2O4/c1-24-18-11-25-14(8-16(18)23)9-22-6-5-17-15(10-22)19(21-26-17)12-3-2-4-13(20)7-12/h2-4,7-8,11H,5-6,9-10H2,1H3
• InChIKey: KBYHDWNKZNYGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-methoxypyran-4-one
• 别名: 2-{[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7553638
• LogD (pH = 7.4): 2.302838
• Log P: 2.3170762
• 摩尔折射率: 96.0764 cm^3
• 极化性: 36.318794 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.22
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 4