5-cyclopentanecarbonyl-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 339390
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: c12c(noc2CCN(C1)C(=O)C1CCCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C18H20N2O2/c21-18(14-8-4-5-9-14)20-11-10-16-15(12-20)17(19-22-16)13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2
• InChIKey: JBEYQVSULYOWHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentanecarbonyl-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-cyclopentanecarbonyl-3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(cyclopentylcarbonyl)-3-phenyl-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): 2.939279
• LogD (pH = 7.4): 2.9392798
• Log P: 2.9392798
• 摩尔折射率: 84.9768 cm^3
• 极化性: 33.585987 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: 1.96
• LOG S: -3.3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2