2-methoxy-1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 535240
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c12c(noc1CCN(C2)C(=O)COC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COCC(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H20N2O3/c1-25-14-20(24)23-12-11-19-18(13-23)21(22-26-19)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3
• InChIKey: KZEOYOBFNHOAQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.787815
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7434497
• LogD (pH = 7.4): 2.74345
• Log P: 2.74345
• 摩尔折射率: 99.9652 cm^3
• 极化性: 40.45542 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: 2.7
• LOG S: -3.36
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3