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

• ChemBase编号: 187874
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c12C(C/C(=N/O)/c3c(OC)cccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(\c1ccccc1OC)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C21H24N2O5/c1-23-9-8-13-10-18-20(28-12-27-18)21(26-3)19(13)16(23)11-15(22-24)14-6-4-5-7-17(14)25-2/h4-7,10,16,24H,8-9,11-12H2,1-3H3/b22-15-
• InChIKey: VOGKNSFTQMDYRZ-JCMHNJIXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243784
• PubChem CID: 9636450

理论计算性质

• Acid pKa: 6.526349
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.86525285
• LogD (pH = 7.4): 1.792785
• Log P: 1.7684914
• 摩尔折射率: 104.6966 cm^3
• 极化性: 40.60807 Å^3
• 极化表面积: 72.75 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

• 简要说明: Syn/Anti (3:1)
• 分类: Rare Derivatives of Natural Compounds