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

• ChemBase编号: 724003
• 分子式: C20H15FN4O3
• 平均质量: 378.3565032
• 单一同位素质量: 378.11281858
• SMILES: c1(=O)n(c2c(o1)cc1C(c3c(n4nccc4)ccc(c3)F)CC(=O)Nc1c2)C
• Canonical SMILES: O=C1Nc2cc3c(cc2C(C1)c1cc(F)ccc1n1cccn1)oc(=O)n3C
• InChI: InChI=1S/C20H15FN4O3/c1-24-17-10-15-13(8-18(17)28-20(24)27)12(9-19(26)23-15)14-7-11(21)3-4-16(14)25-6-2-5-22-25/h2-8,10,12H,9H2,1H3,(H,23,26)
• InChIKey: DPAHCBRHRRRSDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.700448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3883524
• LogD (pH = 7.4): 2.3884084
• Log P: 2.3884091
• 摩尔折射率: 100.7297 cm^3
• 极化性: 37.508667 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: 2.19
• LOG S: -3.83
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 2