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

• ChemBase编号: 189723
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c12C(CC(=O)c3c(cc(cc3)OC)O)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc(cc2O)OC)C)cc2c1OCO2
• InChI: InChI=1S/C21H23NO6/c1-22-7-6-12-8-18-20(28-11-27-18)21(26-3)19(12)15(22)10-17(24)14-5-4-13(25-2)9-16(14)23/h4-5,8-9,15,23H,6-7,10-11H2,1-3H3
• InChIKey: HJGRGXQETQJTGT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245633
• PubChem CID: 3566255

理论计算性质

• Acid pKa: 6.5824575
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0222712
• LogD (pH = 7.4): 3.0763073
• Log P: 3.1378589
• 摩尔折射率: 102.8558 cm^3
• 极化性: 39.87532 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 5
• 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