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

• ChemBase编号: 379950
• 分子式: C20H16FN3O4
• 平均质量: 381.3571432
• 单一同位素质量: 381.11248423
• SMILES: c12c(noc2CCN(C1)C(=O)c1ncc(C(=O)OC)cc1)c1c(F)cccc1
• Canonical SMILES: COC(=O)c1ccc(nc1)C(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C20H16FN3O4/c1-27-20(26)12-6-7-16(22-10-12)19(25)24-9-8-17-14(11-24)18(23-28-17)13-4-2-3-5-15(13)21/h2-7,10H,8-9,11H2,1H3
• InChIKey: DVLMQVLPDUDRHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.438877
• LogD (pH = 7.4): 2.4388773
• Log P: 2.4388773
• 摩尔折射率: 98.7589 cm^3
• 极化性: 37.72952 Å^3
• 极化表面积: 85.53 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: 6
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.94
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 3