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

• ChemBase编号: 187732
• 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)/c3ccc(cc3)OC)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(\c1ccc(cc1)OC)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C21H24N2O5/c1-23-9-8-14-10-18-20(28-12-27-18)21(26-3)19(14)17(23)11-16(22-24)13-4-6-15(25-2)7-5-13/h4-7,10,17,24H,8-9,11-12H2,1-3H3/b22-16-
• InChIKey: VWCLOXJNETWOIX-JWGURIENSA-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-(4-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-(4-methoxyphenyl)ethylidene)hydroxylamine

登记号

• PubChem SID: 164243642
• PubChem CID: 9633828

理论计算性质

• Acid pKa: 8.730865
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6704254
• LogD (pH = 7.4): 2.0394046
• Log P: 2.1007266
• 摩尔折射率: 104.6966 cm^3
• 极化性: 40.605682 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: Isomers
• 分类: Rare Derivatives of Natural Compounds