8-(3-chloro-5-fluoro-4-methoxyphenyl)-1H,2H,5H,6H,7H,8H-[1,3]oxazolo[4,5-g]quinoline-2,6-dione

• ChemBase编号: 536842
• 分子式: C17H12ClFN2O4
• 平均质量: 362.7395832
• 单一同位素质量: 362.04696277
• SMILES: c12c(C(c3cc(c(c(c3)Cl)OC)F)CC(=O)N1)cc1[nH]c(=O)oc1c2
• Canonical SMILES: COc1c(F)cc(cc1Cl)C1CC(=O)Nc2c1cc1[nH]c(=O)oc1c2
• InChI: InChI=1S/C17H12ClFN2O4/c1-24-16-10(18)2-7(3-11(16)19)8-5-15(22)20-12-6-14-13(4-9(8)12)21-17(23)25-14/h2-4,6,8H,5H2,1H3,(H,20,22)(H,21,23)
• InChIKey: KTONDCXIMRIBRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.512089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.884858
• LogD (pH = 7.4): 2.8817232
• Log P: 2.8848982
• 摩尔折射率: 90.5201 cm^3
• 极化性: 33.135765 Å^3
• 极化表面积: 76.66 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: 2.4
• LOG S: -3.9
• 极化表面积: 84.33 Å^2
• 可自由旋转的化学键: 2