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

• ChemBase编号: 186147
• 分子式: C25H22N2O4
• 平均质量: 414.45318
• 单一同位素质量: 414.15795719
• SMILES: N12C(N(C(=O)c3c2cccc3)c2cc(cc(c2)C)C)c2c(C1=O)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2N(c2cc(C)cc(c2)C)C(=O)c2c1cccc2
• InChI: InChI=1S/C25H22N2O4/c1-14-11-15(2)13-16(12-14)26-23-18-9-10-20(30-3)22(31-4)21(18)25(29)27(23)19-8-6-5-7-17(19)24(26)28/h5-13,23H,1-4H3
• InChIKey: QVZFMJZZEOVFGY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242057
• PubChem CID: 3759080

理论计算性质

• Acid pKa: 14.428999
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5022283
• LogD (pH = 7.4): 4.5022283
• Log P: 4.5022283
• 摩尔折射率: 117.6888 cm^3
• 极化性: 44.48518 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 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