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

• ChemBase编号: 348834
• 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)C(O)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)C(O)C
• InChI: InChI=1S/C21H20N2O3/c1-14(24)21(25)23-12-11-19-18(13-23)20(22-26-19)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,14,24H,11-13H2,1H3
• InChIKey: RWFDTXYNHAZQLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.473468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6690874
• LogD (pH = 7.4): 2.6690874
• Log P: 2.6690876
• 摩尔折射率: 99.7079 cm^3
• 极化性: 40.380432 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.74
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3