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

• ChemBase编号: 828205
• 分子式: C20H15FN4O3
• 平均质量: 378.3565032
• 单一同位素质量: 378.11281858
• SMILES: C1(c2c(n3nccc3)ccc(c2)F)c2c(NC(=O)C1)cc1c(NC(=O)CO1)c2
• Canonical SMILES: O=C1Nc2cc3OCC(=O)Nc3cc2C(C1)c1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C20H15FN4O3/c21-11-2-3-17(25-5-1-4-22-25)14(6-11)12-8-19(26)23-15-9-18-16(7-13(12)15)24-20(27)10-28-18/h1-7,9,12H,8,10H2,(H,23,26)(H,24,27)
• InChIKey: HMMYSFDOYLJEPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• IUPAC传统名: 9-[5-fluoro-2-(pyrazol-1-yl)phenyl]-1H,3H,6H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• 别名: 9-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-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: 11.652661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9472734
• LogD (pH = 7.4): 1.9473068
• Log P: 1.9473305
• 摩尔折射率: 102.1747 cm^3
• 极化性: 37.517178 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: 2.03
• LOG S: -3.69
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 2