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

• ChemBase编号: 200296
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: c12C(CC(=NO)C(CC=C(C)C)CC=C(C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: ON=C(C(CC=C(C)C)CC=C(C)C)CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C25H36N2O4/c1-16(2)7-9-18(10-8-17(3)4)20(26-28)14-21-23-19(11-12-27(21)5)13-22-24(25(23)29-6)31-15-30-22/h7-8,13,18,21,28H,9-12,14-15H2,1-6H3
• InChIKey: DXIVGIUXGUGYMH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256206
• PubChem CID: 3778686

理论计算性质

• Acid pKa: 9.834894
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8959513
• LogD (pH = 7.4): 4.6232285
• Log P: 5.207775
• 摩尔折射率: 125.572 cm^3
• 极化性: 48.269093 Å^3
• 极化表面积: 63.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Z/E
• 分类: Derivatives & analogs of Natural Compounds