1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,4,7,10-tetraoxaundecane

• ChemBase编号: 1843
• 分子式: C21H36O4
• 平均质量: 352.50814
• 单一同位素质量: 352.26135963
• SMILES: COCCOCCOCCOc1ccc(cc1)C(C)(C)CC(C)(C)C
• Canonical SMILES: COCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C
• InChI: InChI=1S/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3
• InChIKey: HEUDUECKTWTQQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,4,7,10-tetraoxaundecane
• IUPAC传统名: 1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,4,7,10-tetraoxaundecane
• 别名: 1-{2-[2-(2-Methoxyethoxy)Ethoxy]Ethoxy}-4-(1,1,3,3-Tetramethylbutyl)Benzene

登记号

• PubChem SID: 160965298; 46506840
• PubChem CID: 446308

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.695908
• LogD (pH = 7.4): 4.695908
• Log P: 4.695908
• 摩尔折射率: 102.5433 cm^3
• 极化性: 40.624973 Å^3
• 极化表面积: 36.92 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.81
• LOG S: -6.23
• 溶解度: 2.07e-04 g/l

详细说明

DrugBank - DB02080

Drug information: experimental