9-(5-ethylfuran-2-yl)-4-methyl-2H,3H,4H,6H,7H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione

• ChemBase编号: 348513
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: N1(c2cc3c(C(c4oc(cc4)CC)CC(=O)N3)cc2OCC1=O)C
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)Nc2c1cc1OCC(=O)N(c1c2)C
• InChI: InChI=1S/C18H18N2O4/c1-3-10-4-5-15(24-10)12-7-17(21)19-13-8-14-16(6-11(12)13)23-9-18(22)20(14)2/h4-6,8,12H,3,7,9H2,1-2H3,(H,19,21)
• InChIKey: UWTWYYNYTFQMHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethylfuran-2-yl)-4-methyl-2H,3H,4H,6H,7H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• IUPAC传统名: 9-(5-ethylfuran-2-yl)-4-methyl-2H,6H,8H,9H-[1,4]oxazino[2,3-g]quinoline-3,7-dione
• 别名: 9-(5-ethyl-2-furyl)-4-methyl-8,9-dihydro-2H-[1,4]oxazino[2,3-g]quinoline-3,7(4H,6H)-dione

理论计算性质

JChem

• Acid pKa: 13.939025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2872528
• LogD (pH = 7.4): 1.2872527
• Log P: 1.2872528
• 摩尔折射率: 88.8541 cm^3
• 极化性: 33.088726 Å^3
• 极化表面积: 71.78 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: 1
• Log P: 2.14
• LOG S: -3.41
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 2