2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]acetamide

• ChemBase编号: 221725
• 分子式: C23H24N4O5
• 平均质量: 436.46046
• 单一同位素质量: 436.17466989
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H24N4O5/c1-31-19-9-17-18(10-20(19)32-2)25-14-27(23(17)30)13-21(28)24-11-22(29)26-8-7-15-5-3-4-6-16(15)12-26/h3-6,9-10,14H,7-8,11-13H2,1-2H3,(H,24,28)
• InChIKey: TVUZGJQIEIZRBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamide

登记号

• PubChem SID: 164277635
• PubChem CID: 29148076

理论计算性质

• Acid pKa: 12.051481
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41003296
• LogD (pH = 7.4): 0.4105315
• Log P: 0.41054654
• 摩尔折射率: 119.1484 cm^3
• 极化性: 44.24248 Å^3
• 极化表面积: 100.54 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