2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-8-methoxy-4-methylquinoline

• ChemBase编号: 684797
• 分子式: C23H20FN3O2
• 平均质量: 389.4222032
• 单一同位素质量: 389.15395512
• SMILES: c12c(noc2CCN(c2nc3c(c(c2)C)cccc3OC)C1)c1cc(F)ccc1
• Canonical SMILES: COc1cccc2c1nc(cc2C)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C23H20FN3O2/c1-14-11-21(25-23-17(14)7-4-8-20(23)28-2)27-10-9-19-18(13-27)22(26-29-19)15-5-3-6-16(24)12-15/h3-8,11-12H,9-10,13H2,1-2H3
• InChIKey: SJFAFVCDLYYXLP-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]-8-methoxy-4-methylquinoline
• IUPAC传统名: 2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-8-methoxy-4-methylquinoline
• 别名: 2-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-8-methoxy-4-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1121593
• LogD (pH = 7.4): 5.1841345
• Log P: 5.1851363
• 摩尔折射率: 110.5585 cm^3
• 极化性: 43.257214 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.36
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3