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

• ChemBase编号: 585447
• 分子式: C20H20N2O6
• 平均质量: 384.3826
• 单一同位素质量: 384.13213637
• SMILES: c1(=O)n(c2c(o1)cc1c(c2)NC(=O)CC1c1c(c(c(cc1)OC)OC)OC)C
• Canonical SMILES: COc1ccc(c(c1OC)OC)C1CC(=O)Nc2c1cc1oc(=O)n(c1c2)C
• InChI: InChI=1S/C20H20N2O6/c1-22-14-9-13-12(7-16(14)28-20(22)24)11(8-17(23)21-13)10-5-6-15(25-2)19(27-4)18(10)26-3/h5-7,9,11H,8H2,1-4H3,(H,21,23)
• InChIKey: MWVYEOGHZOOBNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.700208
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.686875
• LogD (pH = 7.4): 1.6868747
• Log P: 1.686875
• 摩尔折射率: 101.5412 cm^3
• 极化性: 38.353043 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.6
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 4