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

• ChemBase编号: 706503
• 分子式: C17H12ClFN2O3
• 平均质量: 346.7401832
• 单一同位素质量: 346.05204815
• SMILES: c1(=O)n(c2c(o1)cc1c(C(c3c(c(Cl)ccc3)F)CC(=O)N1)c2)C
• Canonical SMILES: Cn1c2cc3C(CC(=O)Nc3cc2oc1=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C17H12ClFN2O3/c1-21-13-5-10-9(8-3-2-4-11(18)16(8)19)6-15(22)20-12(10)7-14(13)24-17(21)23/h2-5,7,9H,6H2,1H3,(H,20,22)
• InChIKey: XFAIRVHDQLCKFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.418019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9066353
• LogD (pH = 7.4): 2.906635
• Log P: 2.9066355
• 摩尔折射率: 87.1728 cm^3
• 极化性: 32.403355 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.99
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 1