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

• ChemBase编号: 222011
• 分子式: C21H22N2O6
• 平均质量: 398.40918
• 单一同位素质量: 398.14778643
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)C1Oc2c(OC1)cccc2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C21H22N2O6/c1-23-8-7-12-13(9-23)18(25-2)20-19(27-11-28-20)17(12)22-21(24)16-10-26-14-5-3-4-6-15(14)29-16/h3-6,16H,7-11H2,1-2H3,(H,22,24)
• InChIKey: MKIMAERNPQFBCA-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}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

登记号

• PubChem SID: 164277921
• PubChem CID: 42648943

理论计算性质

• Acid pKa: 9.360376
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8258047
• LogD (pH = 7.4): 1.9724567
• Log P: 2.0574672
• 摩尔折射率: 105.205 cm^3
• 极化性: 40.387085 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