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

• ChemBase编号: 187807
• 分子式: C22H26N2O6
• 平均质量: 414.45164
• 单一同位素质量: 414.17908656
• SMILES: c12C(C/C(=N/O)/c3c(cc(cc3)OC)OC)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(\c1ccc(cc1OC)OC)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C22H26N2O6/c1-24-8-7-13-9-19-21(30-12-29-19)22(28-4)20(13)17(24)11-16(23-25)15-6-5-14(26-2)10-18(15)27-3/h5-6,9-10,17,25H,7-8,11-12H2,1-4H3/b23-16-
• InChIKey: RLPIQCAIYXUYPA-KQWNVCNZSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N-[1-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-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: 164243717
• PubChem CID: 9633371

理论计算性质

• Acid pKa: 6.695738
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.7256976
• LogD (pH = 7.4): 1.785902
• Log P: 1.738169
• 摩尔折射率: 111.1598 cm^3
• 极化性: 43.141262 Å^3
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 6
• 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