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

• ChemBase编号: 601149
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(=O)n(c2c(o1)cc1c(C(c3cc(Cn4nccc4)ccc3)CC(=O)N1)c2)C
• Canonical SMILES: O=C1Nc2cc3oc(=O)n(c3cc2C(C1)c1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C21H18N4O3/c1-24-18-9-16-15(10-20(26)23-17(16)11-19(18)28-21(24)27)14-5-2-4-13(8-14)12-25-7-3-6-22-25/h2-9,11,15H,10,12H2,1H3,(H,23,26)
• InChIKey: XODLFARXODAMFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.418889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3120987
• LogD (pH = 7.4): 2.31222
• Log P: 2.312222
• 摩尔折射率: 115.6676 cm^3
• 极化性: 38.902897 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.36
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 3