5-[(1Z)-1-(hydroxyimino)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethyl]-4,7-dimethoxy-1-benzofuran-6-ol

• ChemBase编号: 187699
• 分子式: C24H26N2O8
• 平均质量: 470.47184
• 单一同位素质量: 470.1689158
• SMILES: c1(c(c(c2c(c1OC)cco2)OC)O)/C(=N\O)/CC1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: O/N=C(\c1c(O)c(OC)c2c(c1OC)cco2)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C24H26N2O8/c1-26-7-5-12-9-16-22(34-11-33-16)23(30-3)17(12)15(26)10-14(25-28)18-19(27)24(31-4)21-13(6-8-32-21)20(18)29-2/h6,8-9,15,27-28H,5,7,10-11H2,1-4H3/b25-14-
• InChIKey: FVGCOMCGDAVTNK-QFEZKATASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1Z)-1-(hydroxyimino)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethyl]-4,7-dimethoxy-1-benzofuran-6-ol
• IUPAC传统名: 5-[(1Z)-1-(hydroxyimino)-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethyl]-4,7-dimethoxy-1-benzofuran-6-ol

登记号

• PubChem SID: 164243609
• PubChem CID: 16396883

理论计算性质

• Acid pKa: 6.851797
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 0.80757004
• LogD (pH = 7.4): 1.4538758
• Log P: 1.6947403
• 摩尔折射率: 121.9818 cm^3
• 极化性: 48.15022 Å^3
• 极化表面积: 115.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds