2,3,9,10-tetramethoxy-6-(4-methoxyphenyl)-5H,6H,6aH,11H-isoindolo[2,1-a]quinazoline-5,11-dione

• ChemBase编号: 186367
• 分子式: C26H24N2O7
• 平均质量: 476.47796
• 单一同位素质量: 476.15835112
• SMILES: N12C(N(C(=O)c3c2cc(c(c3)OC)OC)c2ccc(cc2)OC)c2c(C1=O)c(c(cc2)OC)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)c2cc(OC)c(cc2N2C1c1ccc(c(c1C2=O)OC)OC)OC
• InChI: InChI=1S/C26H24N2O7/c1-31-15-8-6-14(7-9-15)27-24-16-10-11-19(32-2)23(35-5)22(16)26(30)28(24)18-13-21(34-4)20(33-3)12-17(18)25(27)29/h6-13,24H,1-5H3
• InChIKey: RHRQYOVPLUNHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,9,10-tetramethoxy-6-(4-methoxyphenyl)-5H,6H,6aH,11H-isoindolo[2,1-a]quinazoline-5,11-dione
• IUPAC传统名: 2,3,9,10-tetramethoxy-6-(4-methoxyphenyl)-6aH-isoindolo[2,1-a]quinazoline-5,11-dione

登记号

• PubChem SID: 164242277
• PubChem CID: 3837063

理论计算性质

• Acid pKa: 14.443173
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.0023715
• LogD (pH = 7.4): 3.0023715
• Log P: 3.0023715
• 摩尔折射率: 126.996 cm^3
• 极化性: 48.556072 Å^3
• 极化表面积: 86.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds