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

• ChemBase编号: 461827
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c12c(c(nn1C1CCCCC1)O)C(Cn1c(=O)oc3c1cccc3)CC(=O)N2
• Canonical SMILES: O=C1CC(Cn2c(=O)oc3c2cccc3)c2c(N1)n(nc2O)C1CCCCC1
• InChI: InChI=1S/C20H22N4O4/c25-16-10-12(11-23-14-8-4-5-9-15(14)28-20(23)27)17-18(21-16)24(22-19(17)26)13-6-2-1-3-7-13/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,21,25)(H,22,26)
• InChIKey: MOXBPRJJEKLVRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6526814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7635112
• LogD (pH = 7.4): 2.5788474
• Log P: 2.7664967
• 摩尔折射率: 113.1703 cm^3
• 极化性: 38.45206 Å^3
• 极化表面积: 96.69 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: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.52
• 极化表面积: 102.29 Å^2
• 可自由旋转的化学键: 3