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

• ChemBase编号: 187811
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c12C(C/C(=N/O)/c3occc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(\c1ccco1)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C18H20N2O5/c1-20-6-5-11-8-15-17(25-10-24-15)18(22-2)16(11)13(20)9-12(19-21)14-4-3-7-23-14/h3-4,7-8,13,21H,5-6,9-10H2,1-2H3/b19-12-
• InChIKey: GKUBHQFQPYRCII-UNOMPAQXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243721
• PubChem CID: 9653237

理论计算性质

• Acid pKa: 6.7185125
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2605867
• LogD (pH = 7.4): 1.3172196
• Log P: 1.2814218
• 摩尔折射率: 90.6243 cm^3
• 极化性: 34.991364 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4
• 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