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

• ChemBase编号: 595165
• 分子式: C17H17ClN2O2
• 平均质量: 316.78208
• 单一同位素质量: 316.09785547
• SMILES: c12c(noc2CCN(C1)C(=O)C1CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)C1CCC1
• InChI: InChI=1S/C17H17ClN2O2/c18-13-6-4-11(5-7-13)16-14-10-20(9-8-15(14)22-19-16)17(21)12-2-1-3-12/h4-7,12H,1-3,8-10H2
• InChIKey: FOCOPJIATHDFQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-5-cyclobutanecarbonyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(4-chlorophenyl)-5-cyclobutanecarbonyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(4-chlorophenyl)-5-(cyclobutylcarbonyl)-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): 3.0987554
• LogD (pH = 7.4): 3.0987558
• Log P: 3.0987558
• 摩尔折射率: 85.1806 cm^3
• 极化性: 33.606113 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: 2.15
• LOG S: -3.77
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2