4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-6,7-dimethoxy-2-phenylquinazoline

• ChemBase编号: 191362
• 分子式: C27H27N3O4
• 平均质量: 457.52098
• 单一同位素质量: 457.20015636
• SMILES: c1(nc(nc2c1cc(c(c2)OC)OC)c1ccccc1)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)c1nc(nc2c1cc(OC)c(c2)OC)c1ccccc1
• InChI: InChI=1S/C27H27N3O4/c1-31-22-12-18-10-11-30(16-19(18)13-23(22)32-2)27-20-14-24(33-3)25(34-4)15-21(20)28-26(29-27)17-8-6-5-7-9-17/h5-9,12-15H,10-11,16H2,1-4H3
• InChIKey: WZBPLXYYYUSXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-6,7-dimethoxy-2-phenylquinazoline
• IUPAC传统名: 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxy-2-phenylquinazoline

登记号

• PubChem SID: 164247272
• PubChem CID: 1769713

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.30022
• LogD (pH = 7.4): 5.583069
• Log P: 5.5882163
• 摩尔折射率: 142.7287 cm^3
• 极化性: 51.846413 Å^3
• 极化表面积: 65.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds