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

• ChemBase编号: 422623
• 分子式: C19H14N4O4
• 平均质量: 362.33886
• 单一同位素质量: 362.10150495
• SMILES: n1c(C2c3c(NC(=O)C2)cc2c(n(c(=O)o2)C)c3)onc1c1ccccc1
• Canonical SMILES: O=C1Nc2cc3oc(=O)n(c3cc2C(C1)c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H14N4O4/c1-23-14-7-11-12(8-16(24)20-13(11)9-15(14)26-19(23)25)18-21-17(22-27-18)10-5-3-2-4-6-10/h2-7,9,12H,8H2,1H3,(H,20,24)
• InChIKey: LFMUAEPFBGLDMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H,2H,5H,6H,7H,8H-[1,3]oxazolo[4,5-g]quinoline-2,6-dione
• IUPAC传统名: 1-methyl-8-(3-phenyl-1,2,4-oxadiazol-5-yl)-5H,7H,8H-[1,3]oxazolo[4,5-g]quinoline-2,6-dione
• 别名: 1-methyl-8-(3-phenyl-1,2,4-oxadiazol-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: 13.382752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4626815
• LogD (pH = 7.4): 2.462681
• Log P: 2.4626815
• 摩尔折射率: 107.6301 cm^3
• 极化性: 36.160656 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -3.86
• 极化表面积: 103.16 Å^2
• 可自由旋转的化学键: 2