N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2H-1,3-benzodioxole-2-carboxamide

• ChemBase编号: 222221
• 分子式: C20H20N2O6
• 平均质量: 384.3826
• 单一同位素质量: 384.13213637
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)C1Oc2c(O1)cccc2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)C1Oc2c(O1)cccc2
• InChI: InChI=1S/C20H20N2O6/c1-22-8-7-11-12(9-22)16(24-2)18-17(25-10-26-18)15(11)21-19(23)20-27-13-5-3-4-6-14(13)28-20/h3-6,20H,7-10H2,1-2H3,(H,21,23)
• InChIKey: LPNYRWCOGXHGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2H-1,3-benzodioxole-2-carboxamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2H-1,3-benzodioxole-2-carboxamide

登记号

• PubChem SID: 164278131
• PubChem CID: 39377813

理论计算性质

• Acid pKa: 10.846948
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0180687
• LogD (pH = 7.4): 2.1669526
• Log P: 2.2468734
• 摩尔折射率: 100.3658 cm^3
• 极化性: 38.551464 Å^3
• 极化表面积: 78.49 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: Rare Derivatives of Natural Compounds