4-hydroxy-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2H-chromen-2-one

• ChemBase编号: 192855
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: c1(c(c2c(oc1=O)cccc2)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2c(=O)oc3c(c2O)cccc3)C)cc2c1OCO2
• InChI: InChI=1S/C21H19NO6/c1-22-8-7-11-9-14-19(27-10-26-14)20(25-2)15(11)17(22)16-18(23)12-5-3-4-6-13(12)28-21(16)24/h3-6,9,17,23H,7-8,10H2,1-2H3
• InChIKey: VJLLAJFALOGHNM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248765
• PubChem CID: 54682401

理论计算性质

• Acid pKa: 5.032803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0166227
• LogD (pH = 7.4): 0.5217895
• Log P: 1.0620942
• 摩尔折射率: 101.122 cm^3
• 极化性: 39.000214 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 2
• 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