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

• ChemBase编号: 494581
• 分子式: C21H18N2O3
• 平均质量: 346.37922
• 单一同位素质量: 346.13174245
• SMILES: c12c(noc2CCN(C1)C(=O)C(=O)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(=O)C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H18N2O3/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/h2-10H,11-13H2,1H3
• InChIKey: KDUZIDAMKDYIAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.760357
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.206791
• LogD (pH = 7.4): 3.2067912
• Log P: 3.2067912
• 摩尔折射率: 98.8578 cm^3
• 极化性: 39.83003 Å^3
• 极化表面积: 63.41 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: 0
• Log P: 1.62
• LOG S: -3.11
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3