4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-methyl-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 224809
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)cn(c(=O)c2c1cccc2)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C22H22N2O4/c1-23-13-18(16-6-4-5-7-17(16)21(23)25)22(26)24-9-8-14-10-19(27-2)20(28-3)11-15(14)12-24/h4-7,10-11,13H,8-9,12H2,1-3H3
• InChIKey: PBCVNNZRIRPDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-methyl-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylisoquinolin-1-one

登记号

• PubChem SID: 164280719
• PubChem CID: 52905336

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1283853
• LogD (pH = 7.4): 2.128421
• Log P: 2.1284215
• 摩尔折射率: 106.7959 cm^3
• 极化性: 40.25572 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