8-[3-(propan-2-yl)-1,2-oxazol-5-yl]-1H,2H,5H,6H,7H,8H-[1,3]oxazolo[4,5-g]quinoline-2,6-dione

• ChemBase编号: 425211
• 分子式: C16H15N3O4
• 平均质量: 313.308
• 单一同位素质量: 313.10625598
• SMILES: c1(cc(no1)C(C)C)C1c2c(NC(=O)C1)cc1c([nH]c(=O)o1)c2
• Canonical SMILES: O=C1Nc2cc3oc(=O)[nH]c3cc2C(C1)c1onc(c1)C(C)C
• InChI: InChI=1S/C16H15N3O4/c1-7(2)10-5-13(23-19-10)9-4-15(20)17-11-6-14-12(3-8(9)11)18-16(21)22-14/h3,5-7,9H,4H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: JRVWJONNHMVQFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(propan-2-yl)-1,2-oxazol-5-yl]-1H,2H,5H,6H,7H,8H-[1,3]oxazolo[4,5-g]quinoline-2,6-dione
• IUPAC传统名: 8-(3-isopropyl-1,2-oxazol-5-yl)-1H,5H,7H,8H-[1,3]oxazolo[4,5-g]quinoline-2,6-dione
• 别名: 8-(3-isopropylisoxazol-5-yl)-1,5,7,8-tetrahydro[1,3]oxazolo[4,5-g]quinoline-2,6-dione

理论计算性质

JChem

• Acid pKa: 9.511151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.877265
• LogD (pH = 7.4): 1.874126
• Log P: 1.8773078
• 摩尔折射率: 84.2251 cm^3
• 极化性: 30.404861 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.18
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 2