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

• ChemBase编号: 324952
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c12c(noc2CCN(C1)C(=O)Cc1c(OC)cccc1)c1ccccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H20N2O3/c1-25-18-10-6-5-9-16(18)13-20(24)23-12-11-19-17(14-23)21(22-26-19)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
• InChIKey: KEICTPLBPLUPLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9470143
• LogD (pH = 7.4): 2.9470148
• Log P: 2.9470148
• 摩尔折射率: 99.5607 cm^3
• 极化性: 39.05904 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.05
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3