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

• ChemBase编号: 824173
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(n(ncc1)c1ccccc1)C1c2c(cc3N(C(=O)COc3c2)C)NC(=O)C1
• Canonical SMILES: O=C1Nc2cc3c(cc2C(C1)c1ccnn1c1ccccc1)OCC(=O)N3C
• InChI: InChI=1S/C21H18N4O3/c1-24-18-11-16-14(9-19(18)28-12-21(24)27)15(10-20(26)23-16)17-7-8-22-25(17)13-5-3-2-4-6-13/h2-9,11,15H,10,12H2,1H3,(H,23,26)
• InChIKey: KCANCRGTMKSZTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.947858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5106986
• LogD (pH = 7.4): 1.5107414
• Log P: 1.5107421
• 摩尔折射率: 105.0287 cm^3
• 极化性: 39.65577 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 1.99
• LOG S: -3.63
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2