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

• ChemBase编号: 768011
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: c12c(noc2CCN(C1)C(=O)C(=O)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(=O)C(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H20N2O3/c1-15(25)22(26)24-13-12-19-18(14-24)21(23-27-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,20H,12-14H2,1H3
• InChIKey: CYNCWMZBGYXTGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.76038
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1689901
• LogD (pH = 7.4): 3.1689904
• Log P: 3.1689904
• 摩尔折射率: 102.9403 cm^3
• 极化性: 38.847607 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.48
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4