3-(4-chlorophenyl)-6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 213765
• 分子式: C23H22ClN3O6
• 平均质量: 471.89028
• 单一同位素质量: 471.11971312
• SMILES: c1(c(n(c(=O)n(c1=O)c1ccc(cc1)Cl)C)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2c(O)n(C)c(=O)n(c2=O)c2ccc(cc2)Cl)C)cc2c1OCO2
• InChI: InChI=1S/C23H22ClN3O6/c1-25-9-8-12-10-15-19(33-11-32-15)20(31-3)16(12)18(25)17-21(28)26(2)23(30)27(22(17)29)14-6-4-13(24)5-7-14/h4-7,10,18,28H,8-9,11H2,1-3H3
• InChIKey: DNGUCXIXYNYDMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-(4-chlorophenyl)-6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-methylpyrimidine-2,4-dione

登记号

• PubChem SID: 164269675
• PubChem CID: 4868894

理论计算性质

• Acid pKa: 7.1958475
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5912328
• LogD (pH = 7.4): 1.3812957
• Log P: 1.6982514
• 摩尔折射率: 129.3047 cm^3
• 极化性: 46.213337 Å^3
• 极化表面积: 91.78 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