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

• ChemBase编号: 194084
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)C/C(=N/O)/C=C/C(CC=C(C)C)(C)C
• Canonical SMILES: O/N=C(/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)\C=C\C(CC=C(C)C)(C)C
• InChI: InChI=1S/C24H34N2O4/c1-16(2)7-10-24(3,4)11-8-18(25-27)14-19-21-17(9-12-26(19)5)13-20-22(23(21)28-6)30-15-29-20/h7-8,11,13,19,27H,9-10,12,14-15H2,1-6H3/b11-8+,25-18+
• InChIKey: CQQAESOLIQHLRS-GQGPBIHRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249994
• PubChem CID: 9669701

理论计算性质

• Acid pKa: 10.614581
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7068262
• LogD (pH = 7.4): 4.420673
• Log P: 4.9236703
• 摩尔折射率: 121.1149 cm^3
• 极化性: 46.42697 Å^3
• 极化表面积: 63.52 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: Cis/Trans & Diastereomers
• 分类: Derivatives & analogs of Natural Compounds