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

• ChemBase编号: 448392
• 分子式: C22H21FN2O2
• 平均质量: 364.4127432
• 单一同位素质量: 364.15870614
• SMILES: c12c(noc2CCN(C(=O)c2c(cc(cc2C)C)C)C1)c1c(F)cccc1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C22H21FN2O2/c1-13-10-14(2)20(15(3)11-13)22(26)25-9-8-19-17(12-25)21(24-27-19)16-6-4-5-7-18(16)23/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: OPHFPKHBIMBVOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8074865
• LogD (pH = 7.4): 4.8074865
• Log P: 4.8074865
• 摩尔折射率: 104.3861 cm^3
• 极化性: 39.429195 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.99
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2