methyl 4-{7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}butanoate

• ChemBase编号: 220131
• 分子式: C18H22N2O6
• 平均质量: 362.37708
• 单一同位素质量: 362.14778643
• SMILES: N1(C(=O)N2C(C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCN1C(=O)C2N(C1=O)Cc1c(C2)cc(c(c1)OC)OC
• InChI: InChI=1S/C18H22N2O6/c1-24-14-8-11-7-13-17(22)19(6-4-5-16(21)26-3)18(23)20(13)10-12(11)9-15(14)25-2/h8-9,13H,4-7,10H2,1-3H3
• InChIKey: DFGNUBUAXFXLHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}butanoate
• IUPAC传统名: methyl 4-{7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}butanoate

登记号

• PubChem SID: 164276041
• PubChem CID: 17571977

理论计算性质

• Acid pKa: 15.046069
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8076584
• LogD (pH = 7.4): 0.8076583
• Log P: 0.8076584
• 摩尔折射率: 91.7415 cm^3
• 极化性: 35.607414 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7
• 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