N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}acetamide

• ChemBase编号: 208054
• 分子式: C24H23N3O6
• 平均质量: 449.45592
• 单一同位素质量: 449.15868547
• SMILES: n1c(cc2n(c1=O)CCc1c2cc(c(c1)OC)OC)N(c1cc2c(OCCO2)cc1)C(=O)C
• Canonical SMILES: COc1cc2CCn3c(c2cc1OC)cc(nc3=O)N(c1ccc2c(c1)OCCO2)C(=O)C
• InChI: InChI=1S/C24H23N3O6/c1-14(28)27(16-4-5-19-22(11-16)33-9-8-32-19)23-13-18-17-12-21(31-3)20(30-2)10-15(17)6-7-26(18)24(29)25-23/h4-5,10-13H,6-9H2,1-3H3
• InChIKey: SHTSKUVELQSLMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{9,10-dimethoxy-4-oxo-6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}acetamide

登记号

• PubChem SID: 164263964
• PubChem CID: 1782464

理论计算性质

• Acid pKa: 19.451485
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3347691
• LogD (pH = 7.4): 1.3347691
• Log P: 1.3347691
• 摩尔折射率: 119.8398 cm^3
• 极化性: 45.547207 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 4
• 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