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

• ChemBase编号: 821902
• 分子式: C21H19FN2O3
• 平均质量: 366.3855632
• 单一同位素质量: 366.1379707
• SMILES: c12c(noc2CCN(C(=O)c2c(ccc(c2)C)OC)C1)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCc2c(C1)c(no2)c1ccccc1F)C
• InChI: InChI=1S/C21H19FN2O3/c1-13-7-8-18(26-2)15(11-13)21(25)24-10-9-19-16(12-24)20(23-27-19)14-5-3-4-6-17(14)22/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: BKESMJIVGJKNHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-5-(2-methoxy-5-methylbenzoyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(2-fluorophenyl)-5-(2-methoxy-5-methylbenzoyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(2-fluorophenyl)-5-(2-methoxy-5-methylbenzoyl)-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): 3.6229725
• LogD (pH = 7.4): 3.6229727
• Log P: 3.6229727
• 摩尔折射率: 100.7669 cm^3
• 极化性: 38.427467 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.46
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3