(Z)-N-[1-(2,5-dimethylfuran-3-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: 187659
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c12C(C/C(=N/O)/c3c(oc(c3)C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(\c1cc(oc1C)C)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C20H24N2O5/c1-11-7-14(12(2)27-11)15(21-23)9-16-18-13(5-6-22(16)3)8-17-19(20(18)24-4)26-10-25-17/h7-8,16,23H,5-6,9-10H2,1-4H3/b21-15-
• InChIKey: YFADBNKBRMIIGJ-QNGOZBTKSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N-[1-(2,5-dimethylfuran-3-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-(2,5-dimethylfuran-3-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: 164243569
• PubChem CID: 9609748

理论计算性质

• Acid pKa: 9.172882
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.66212064
• LogD (pH = 7.4): 2.1915123
• Log P: 2.341614
• 摩尔折射率: 101.0462 cm^3
• 极化性: 38.508884 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: Syn/Anti (3:2)
• 分类: Rare Derivatives of Natural Compounds