5-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 551124
• 分子式: C21H20N2O
• 平均质量: 316.3963
• 单一同位素质量: 316.15756327
• SMILES: c12c(noc1CCN(C2)C1Cc2c(C1)cccc2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc2c1CN(CC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H20N2O/c1-2-6-15(7-3-1)21-19-14-23(11-10-20(19)24-22-21)18-12-16-8-4-5-9-17(16)13-18/h1-9,18H,10-14H2
• InChIKey: QNVIPRNBYQXTNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(2,3-dihydro-1H-inden-2-yl)-3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(2,3-dihydro-1H-inden-2-yl)-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): 0.8882653
• LogD (pH = 7.4): 2.4072928
• Log P: 4.156242
• 摩尔折射率: 96.4518 cm^3
• 极化性: 37.799286 Å^3
• 极化表面积: 29.27 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: 3.85
• LOG S: -4.38
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 2