4-[(3E)-3-(hydroxyimino)-4-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}butyl]-2-methoxyphenol

• ChemBase编号: 187673
• 分子式: C23H28N2O6
• 平均质量: 428.47822
• 单一同位素质量: 428.19473663
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)C/C(=N/O)/CCc1cc(c(cc1)O)OC
• Canonical SMILES: O/N=C(/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)\CCc1ccc(c(c1)OC)O
• InChI: InChI=1S/C23H28N2O6/c1-25-9-8-15-11-20-22(31-13-30-20)23(29-3)21(15)17(25)12-16(24-27)6-4-14-5-7-18(26)19(10-14)28-2/h5,7,10-11,17,26-27H,4,6,8-9,12-13H2,1-3H3/b24-16+
• InChIKey: PDDZKGZVBBHUEO-LFVJCYFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3E)-3-(hydroxyimino)-4-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}butyl]-2-methoxyphenol
• IUPAC传统名: 4-[(3E)-3-(hydroxyimino)-4-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}butyl]-2-methoxyphenol

登记号

• PubChem SID: 164243583
• PubChem CID: 9638900

理论计算性质

• Acid pKa: 9.639198
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.1254411
• LogD (pH = 7.4): 2.8301656
• Log P: 3.2030606
• 摩尔折射率: 115.7344 cm^3
• 极化性: 44.845257 Å^3
• 极化表面积: 92.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Cis/trans
• 分类: Rare Derivatives of Natural Compounds