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

• ChemBase编号: 696088
• 分子式: C21H18F2N2O3
• 平均质量: 384.3760264
• 单一同位素质量: 384.12854889
• SMILES: c12c(noc1CCN(C2)Cc1ccc(C(=O)OC)cc1)c1cc(c(cc1)F)F
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C21H18F2N2O3/c1-27-21(26)14-4-2-13(3-5-14)11-25-9-8-19-16(12-25)20(24-28-19)15-6-7-17(22)18(23)10-15/h2-7,10H,8-9,11-12H2,1H3
• InChIKey: UPMFFRFIYBPQNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1958628
• LogD (pH = 7.4): 3.7730625
• Log P: 4.0568056
• 摩尔折射率: 101.1751 cm^3
• 极化性: 38.691917 Å^3
• 极化表面积: 55.57 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: 4.1
• LOG S: -4.41
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4