methyl 4-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-oxobutanoate

• ChemBase编号: 363659
• 分子式: C17H17FN2O4
• 平均质量: 332.3262832
• 单一同位素质量: 332.11723525
• SMILES: c12c(noc1CCN(C2)C(=O)CCC(=O)OC)c1c(F)cccc1
• Canonical SMILES: COC(=O)CCC(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C17H17FN2O4/c1-23-16(22)7-6-15(21)20-9-8-14-12(10-20)17(19-24-14)11-4-2-3-5-13(11)18/h2-5H,6-10H2,1H3
• InChIKey: GGTQMFOZNINOLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3838048
• LogD (pH = 7.4): 1.3838049
• Log P: 1.3838049
• 摩尔折射率: 84.2544 cm^3
• 极化性: 32.95468 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.07
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4