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

• ChemBase编号: 643504
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c12c(noc2CCN(C1)C(C(=O)OC)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COC(=O)C(N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C22H22N2O3/c1-15(22(25)26-2)24-13-12-20-19(14-24)21(23-27-20)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3
• InChIKey: QTPKRKKUXJXJHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2594771
• LogD (pH = 7.4): 3.8661194
• Log P: 3.883319
• 摩尔折射率: 104.5882 cm^3
• 极化性: 42.62602 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.07
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5