3-dodecyl-4-hydroxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 181460
• 分子式: C21H31NO2
• 平均质量: 329.47634
• 单一同位素质量: 329.23547924
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCc1c(=O)[nH]c2c(c1O)cccc2
• InChI: InChI=1S/C21H31NO2/c1-2-3-4-5-6-7-8-9-10-11-15-18-20(23)17-14-12-13-16-19(17)22-21(18)24/h12-14,16H,2-11,15H2,1H3,(H2,22,23,24)
• InChIKey: GMEZLMHSXCGUOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-dodecyl-4-hydroxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-dodecyl-4-hydroxy-1H-quinolin-2-one

登记号

• PubChem SID: 164237370
• PubChem CID: 54678678

理论计算性质

• Acid pKa: 7.5133433
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.1252155
• LogD (pH = 7.4): 5.8818502
• Log P: 6.129401
• 摩尔折射率: 102.1396 cm^3
• 极化性: 38.87772 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds