9-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione

• ChemBase编号: 337884
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)C1c2c(NC(=O)C1)cc1c(NC(=O)CO1)c2
• Canonical SMILES: O=C1Nc2cc3OCC(=O)Nc3cc2C(C1)c1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C22H20N4O3/c1-11-3-4-12(2)13(5-11)22-16(9-23-26-22)14-7-20(27)24-17-8-19-18(6-15(14)17)25-21(28)10-29-19/h3-6,8-9,14H,7,10H2,1-2H3,(H,23,26)(H,24,27)(H,25,28)
• InChIKey: RYEGYWHFLKTMGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• IUPAC传统名: 9-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-1H,3H,6H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• 别名: 9-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-8,9-dihydro-1H-[1,4]oxazino[3,2-g]quinoline-2,7(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.652074
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0827866
• LogD (pH = 7.4): 3.082888
• Log P: 3.0829124
• 摩尔折射率: 112.1306 cm^3
• 极化性: 42.015896 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.0
• LOG S: -3.74
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 2