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

• ChemBase编号: 791801
• 分子式: C19H14ClFN2O2
• 平均质量: 356.7780632
• 单一同位素质量: 356.0727836
• SMILES: c12c(noc2CCN(C1)C(=O)c1ccc(cc1)F)c1ccc(cc1)Cl
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H14ClFN2O2/c20-14-5-1-12(2-6-14)18-16-11-23(10-9-17(16)25-22-18)19(24)13-3-7-15(21)8-4-13/h1-8H,9-11H2
• InChIKey: SIRHBQLANCSJPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-5-(4-fluorobenzoyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(4-chlorophenyl)-5-(4-fluorobenzoyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(4-chlorophenyl)-5-(4-fluorobenzoyl)-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): 3.8712668
• LogD (pH = 7.4): 3.8712673
• Log P: 3.8712673
• 摩尔折射率: 94.0673 cm^3
• 极化性: 36.01705 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: 3.89
• LOG S: -4.9
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2