(Z)-N-[1-(3,4-dimethoxyphenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethylidene]hydroxylamine hydrochloride

• ChemBase编号: 187834
• 分子式: C22H27ClN2O6
• 平均质量: 450.91258
• 单一同位素质量: 450.15576427
• SMILES: c12C(C/C(=N/O)/c3cc(c(cc3)OC)OC)N(CCc2cc2c(c1OC)OCO2)C.Cl
• Canonical SMILES: O/N=C(\c1ccc(c(c1)OC)OC)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1.Cl
• InChI: InChI=1S/C22H26N2O6.ClH/c1-24-8-7-14-10-19-21(30-12-29-19)22(28-4)20(14)16(24)11-15(23-25)13-5-6-17(26-2)18(9-13)27-3;/h5-6,9-10,16,25H,7-8,11-12H2,1-4H3;1H/b23-15-
• InChIKey: RLLXABYXOJHULI-HNALGXGESA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N-[1-(3,4-dimethoxyphenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethylidene]hydroxylamine hydrochloride
• IUPAC传统名: (Z)-N-[1-(3,4-dimethoxyphenyl)-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethylidene]hydroxylamine hydrochloride

登记号

• PubChem SID: 164243744
• PubChem CID: 44668048

理论计算性质

• Acid pKa: 7.1288404
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.5758193
• LogD (pH = 7.4): 1.9781638
• Log P: 1.9835492
• 摩尔折射率: 111.1598 cm^3
• 极化性: 43.14104 Å^3
• 极化表面积: 81.98 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

• 成盐信息: HCl
• 简要说明: Cis/trans isomers ~ 9:1
• 分类: Rare Derivatives of Natural Compounds