(E)-N-[1-(3,4-dimethoxyphenyl)-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propan-2-ylidene]hydroxylamine

• ChemBase编号: 187746
• 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)/Cc1cc(c(cc1)OC)OC
• Canonical SMILES: O/N=C(/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)\Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H28N2O6/c1-25-8-7-15-11-20-22(31-13-30-20)23(29-4)21(15)17(25)12-16(24-26)9-14-5-6-18(27-2)19(10-14)28-3/h5-6,10-11,17,26H,7-9,12-13H2,1-4H3/b24-16+
• InChIKey: GMVIRSAADBNHLX-LFVJCYFKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243656
• PubChem CID: 5896226

理论计算性质

• Acid pKa: 9.323742
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.8599907
• LogD (pH = 7.4): 2.531163
• Log P: 2.788605
• 摩尔折射率: 115.6157 cm^3
• 极化性: 44.989075 Å^3
• 极化表面积: 81.98 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: Isomers
• 分类: Rare Derivatives of Natural Compounds