4-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-1,2-dihydroquinolin-2-one

• ChemBase编号: 119003
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: c1c(c2c([nH]c1=O)cccc2)OC/C=C(/CCC(C(O)(C)C)O)\C
• Canonical SMILES: C/C(=C\COc1cc(=O)[nH]c2c1cccc2)/CCC(C(O)(C)C)O
• InChI: InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+
• InChIKey: PBWIOAMUZKICDN-JLHYYAGUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-1H-quinolin-2-one
• 别名: (E)-4-((6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl)oxy)quinolin-2(1H)-one

登记号

• PubChem SID: 162107249
• PubChem CID: 5338262

理论计算性质

• Acid pKa: 12.961708
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8369443
• LogD (pH = 7.4): 1.8369433
• Log P: 1.8369443
• 摩尔折射率: 97.1911 cm^3
• 极化性: 36.24867 Å^3
• 极化表面积: 78.79 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

• 分类: Rare Genuine Natural Compounds