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

• ChemBase编号: 542361
• 分子式: C18H18F2N2O4
• 平均质量: 364.3433264
• 单一同位素质量: 364.12346351
• SMILES: c12c(noc1CCN(C2)C(=O)CCCC(=O)OC)c1cc(c(cc1)F)F
• Canonical SMILES: COC(=O)CCCC(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H18F2N2O4/c1-25-17(24)4-2-3-16(23)22-8-7-15-12(10-22)18(21-26-15)11-5-6-13(19)14(20)9-11/h5-6,9H,2-4,7-8,10H2,1H3
• InChIKey: SQPORXSMFZFENU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9710752
• LogD (pH = 7.4): 1.9710755
• Log P: 1.9710755
• 摩尔折射率: 89.0718 cm^3
• 极化性: 34.52315 Å^3
• 极化表面积: 72.64 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: 0
• Log P: 1.77
• LOG S: -3.98
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5