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

• ChemBase编号: 782347
• 分子式: C19H16FN3O3
• 平均质量: 353.3470432
• 单一同位素质量: 353.11756961
• SMILES: c12c(noc1CCN(C2)c1ncc(C(=O)OC)cc1)c1cc(F)ccc1
• Canonical SMILES: COC(=O)c1ccc(nc1)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C19H16FN3O3/c1-25-19(24)13-5-6-17(21-10-13)23-8-7-16-15(11-23)18(22-26-16)12-3-2-4-14(20)9-12/h2-6,9-10H,7-8,11H2,1H3
• InChIKey: UKNNZZOAURNBMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4200084
• LogD (pH = 7.4): 3.4570415
• Log P: 3.457536
• 摩尔折射率: 95.0012 cm^3
• 极化性: 35.911438 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.4
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3