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

• ChemBase编号: 733702
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c12c(noc2CCN(C(=O)c2c(nccc2)OCC)C1)c1c(F)cccc1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C20H18FN3O3/c1-2-26-19-14(7-5-10-22-19)20(25)24-11-9-17-15(12-24)18(23-27-17)13-6-3-4-8-16(13)21/h3-8,10H,2,9,11-12H2,1H3
• InChIKey: OJXNKTDKBLLGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine
• IUPAC传统名: 2-ethoxy-3-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine
• 别名: 5-[(2-ethoxypyridin-3-yl)carbonyl]-3-(2-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8430853
• LogD (pH = 7.4): 2.8431437
• Log P: 2.8431444
• 摩尔折射率: 98.6309 cm^3
• 极化性: 37.630177 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: 2.61
• LOG S: -4.11
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4