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

• ChemBase编号: 354805
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: n1(ncc(c1)C1c2c(NC(=O)C1)cc1c(NC(=O)CO1)c2)c1c(C)cccc1
• Canonical SMILES: O=C1Nc2cc3OCC(=O)Nc3cc2C(C1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H18N4O3/c1-12-4-2-3-5-18(12)25-10-13(9-22-25)14-7-20(26)23-16-8-19-17(6-15(14)16)24-21(27)11-28-19/h2-6,8-10,14H,7,11H2,1H3,(H,23,26)(H,24,27)
• InChIKey: YVCZXVHPBOZFKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[1-(2-methylphenyl)-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-[1-(2-methylphenyl)pyrazol-4-yl]-1H,3H,6H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• 别名: 9-[1-(2-methylphenyl)-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: 11.652636
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3180146
• LogD (pH = 7.4): 2.3180265
• Log P: 2.31805
• 摩尔折射率: 106.9995 cm^3
• 极化性: 39.579647 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 1.95
• LOG S: -3.6
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 2