2-[(6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 189639
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC1=NC(Cc2c1cc(c(c2)OC)OC)(C)C
• Canonical SMILES: COc1cc2C(=NC(Cc2cc1OC)(C)C)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C22H22N2O4/c1-22(2)11-13-9-18(27-3)19(28-4)10-16(13)17(23-22)12-24-20(25)14-7-5-6-8-15(14)21(24)26/h5-10H,11-12H2,1-4H3
• InChIKey: KGHXUSIAWZZQIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]isoindole-1,3-dione

登记号

• PubChem SID: 164245549
• PubChem CID: 1349838

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7101765
• LogD (pH = 7.4): 2.8059876
• Log P: 2.8073566
• 摩尔折射率: 106.36 cm^3
• 极化性: 39.727535 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 4
• 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