(Z)-N-[1-(2H-1,3-benzodioxol-5-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: 187931
• 分子式: C21H22N2O6
• 平均质量: 398.40918
• 单一同位素质量: 398.14778643
• SMILES: c12C(C/C(=N/O)/c3cc4c(OCO4)cc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(\c1ccc2c(c1)OCO2)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C21H22N2O6/c1-23-6-5-13-8-18-20(29-11-28-18)21(25-2)19(13)15(23)9-14(22-24)12-3-4-16-17(7-12)27-10-26-16/h3-4,7-8,15,24H,5-6,9-11H2,1-2H3/b22-14-
• InChIKey: KBZQCVQWRVRLLK-HMAPJEAMSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N-[1-(2H-1,3-benzodioxol-5-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-(2H-1,3-benzodioxol-5-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: 164243841
• PubChem CID: 9632888

理论计算性质

• Acid pKa: 6.987067
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.5413806
• LogD (pH = 7.4): 1.8414464
• Log P: 1.7996722
• 摩尔折射率: 104.0003 cm^3
• 极化性: 40.58429 Å^3
• 极化表面积: 81.98 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