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

• ChemBase编号: 200098
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: c12C(C/C(=N\O)/C3=CCC(CC3)CCC=C(C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(/C1=CCC(CC1)CCC=C(C)C)\CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C26H36N2O4/c1-17(2)6-5-7-18-8-10-19(11-9-18)21(27-29)15-22-24-20(12-13-28(22)3)14-23-25(26(24)30-4)32-16-31-23/h6,10,14,18,22,29H,5,7-9,11-13,15-16H2,1-4H3/b27-21+
• InChIKey: PBRQQVMWXPODJH-SZXQPVLSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256008
• PubChem CID: 5904191

理论计算性质

• Acid pKa: 10.300216
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1703465
• LogD (pH = 7.4): 4.896912
• Log P: 5.444585
• 摩尔折射率: 128.3967 cm^3
• 极化性: 49.381786 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds