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

• ChemBase编号: 588490
• 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)CCO)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OCCC(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H20N2O3/c24-13-11-20(25)23-12-10-19-18(14-23)21(22-26-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,24H,10-14H2
• InChIKey: QIFWEEYPQJOQTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.771102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.337336
• LogD (pH = 7.4): 2.3373363
• Log P: 2.3373363
• 摩尔折射率: 99.9134 cm^3
• 极化性: 40.380432 Å^3

Provided by Chembridge

• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.54