3-({6-oxo-3-phenyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}methyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 342454
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: c12c(n[nH]c1c1ccccc1)NC(=O)CC2Cn1c(=O)oc2c1cccc2
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)Cn1c(=O)oc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C20H16N4O3/c25-16-10-13(11-24-14-8-4-5-9-15(14)27-20(24)26)17-18(22-23-19(17)21-16)12-6-2-1-3-7-12/h1-9,13H,10-11H2,(H2,21,22,23,25)
• InChIKey: ORIPRFPMJPULIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({6-oxo-3-phenyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}methyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-({6-oxo-3-phenyl-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}methyl)-1,3-benzoxazol-2-one
• 别名: 4-[(2-oxo-1,3-benzoxazol-3(2H)-yl)methyl]-3-phenyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.323006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6250372
• LogD (pH = 7.4): 2.625001
• Log P: 2.6250508
• 摩尔折射率: 100.7196 cm^3
• 极化性: 38.481236 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 2.79
• LOG S: -4.21
• 极化表面积: 92.92 Å^2
• 可自由旋转的化学键: 3