methyl 4-oxo-4-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butanoate

• ChemBase编号: 548355
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c12c(noc1CCN(C2)C(=O)CCC(=O)OC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COC(=O)CCC(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H22N2O4/c1-28-22(27)12-11-21(26)25-14-13-20-19(15-25)23(24-29-20)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
• InChIKey: KYCINIZMZBUFSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-4-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butanoate
• IUPAC传统名: methyl 4-oxo-4-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butanoate
• 别名: methyl 4-[3-(4-biphenylyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.888328
• LogD (pH = 7.4): 2.8883283
• Log P: 2.8883283
• 摩尔折射率: 109.1742 cm^3
• 极化性: 44.189137 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.83
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5