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

• ChemBase编号: 818394
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: c12c(noc2CCN(C1)C(=O)C(=O)CC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCC(=O)C(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H22N2O3/c1-2-19(26)23(27)25-14-13-20-18(15-25)22(24-28-20)21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,21H,2,13-15H2,1H3
• InChIKey: ZDYJQWGMSVEDEG-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]butane-1,2-dione
• IUPAC传统名: 1-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]butane-1,2-dione
• 别名: 1-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-1-oxobutan-2-one

理论计算性质

JChem

• Acid pKa: 19.331726
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.869526
• LogD (pH = 7.4): 3.8695261
• Log P: 3.8695261
• 摩尔折射率: 107.5672 cm^3
• 极化性: 40.688488 Å^3
• 极化表面积: 63.41 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: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.04
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5