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

• ChemBase编号: 217980
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c12C(C3C(=O)c4c(C3)cc(c(c4)OC)OC)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1cc2c(cc1OC)CC(C2=O)C1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C23H25NO6/c1-24-6-5-12-8-18-22(30-11-29-18)23(28-4)19(12)20(24)15-7-13-9-16(26-2)17(27-3)10-14(13)21(15)25/h8-10,15,20H,5-7,11H2,1-4H3
• InChIKey: RJQXXRSHMDJYGT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273890
• PubChem CID: 16407967

理论计算性质

• Acid pKa: 15.455328
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2506535
• LogD (pH = 7.4): 2.6297336
• Log P: 2.781866
• 摩尔折射率: 110.5506 cm^3
• 极化性: 42.89339 Å^3
• 极化表面积: 66.46 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