2-methoxy-2-phenyl-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 698045
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c12c(noc2CCN(C(=O)C(c2ccccc2)OC)C1)c1ccccc1
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)c(no2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H20N2O3/c1-25-20(16-10-6-3-7-11-16)21(24)23-13-12-18-17(14-23)19(22-26-18)15-8-4-2-5-9-15/h2-11,20H,12-14H2,1H3
• InChIKey: BHZZBAYLLNWCJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-phenyl-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-2-phenyl-1-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethanone
• 别名: 5-[methoxy(phenyl)acetyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

Provided by Chembridge

• Log P: 4.0
• LOG S: -3.43
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 99.1869 cm^3
• 极化性: 39.071613 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0326538
• LogD (pH = 7.4): 3.032654
• Log P: 3.032654