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

• ChemBase编号: 545928
• 分子式: C17H15N3O4
• 平均质量: 325.3187
• 单一同位素质量: 325.10625598
• SMILES: c1(=O)n(c2c(o1)cc1c(c2)NC(=O)CC1c1c(nccc1)OC)C
• Canonical SMILES: COc1ncccc1C1CC(=O)Nc2c1cc1oc(=O)n(c1c2)C
• InChI: InChI=1S/C17H15N3O4/c1-20-13-8-12-11(6-14(13)24-17(20)22)10(7-15(21)19-12)9-4-3-5-18-16(9)23-2/h3-6,8,10H,7H2,1-2H3,(H,19,21)
• InChIKey: SLHVVTKDNKJPBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.699658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3782648
• LogD (pH = 7.4): 1.3789932
• Log P: 1.3790026
• 摩尔折射率: 86.7714 cm^3
• 极化性: 32.403126 Å^3
• 极化表面积: 80.76 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: 1
• Log P: 0.72
• LOG S: -2.19
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 2