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

• ChemBase编号: 615909
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: c1(=O)n(c2c(o1)cc1c(c2)NC(=O)CC1c1oc(cc1)CCC)C
• Canonical SMILES: CCCc1ccc(o1)C1CC(=O)Nc2c1cc1oc(=O)n(c1c2)C
• InChI: InChI=1S/C18H18N2O4/c1-3-4-10-5-6-15(23-10)12-8-17(21)19-13-9-14-16(7-11(12)13)24-18(22)20(14)2/h5-7,9,12H,3-4,8H2,1-2H3,(H,19,21)
• InChIKey: FUHNBVUITKZMNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.678761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.308834
• LogD (pH = 7.4): 2.3088338
• Log P: 2.308834
• 摩尔折射率: 88.8942 cm^3
• 极化性: 33.081005 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.74
• 极化表面积: 77.38 Å^2
• 可自由旋转的化学键: 3