3-(3,4-difluorophenyl)-5-(5-methoxyfuran-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 429594
• 分子式: C18H14F2N2O4
• 平均质量: 360.3115664
• 单一同位素质量: 360.09216338
• SMILES: c12c(noc2CCN(C(=O)c2oc(cc2)OC)C1)c1cc(c(cc1)F)F
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H14F2N2O4/c1-24-16-5-4-15(25-16)18(23)22-7-6-14-11(9-22)17(21-26-14)10-2-3-12(19)13(20)8-10/h2-5,8H,6-7,9H2,1H3
• InChIKey: KUMXNYARYDBRKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-5-(5-methoxyfuran-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3,4-difluorophenyl)-5-(5-methoxyfuran-2-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3,4-difluorophenyl)-5-(5-methoxy-2-furoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4017906
• LogD (pH = 7.4): 2.4017909
• Log P: 2.4017909
• 摩尔折射率: 87.5863 cm^3
• 极化性: 33.347885 Å^3
• 极化表面积: 68.71 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: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.4
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 2