1-(5-ethyl-2-hydroxy-4-{[6-methyl-6-(1H-1,2,3,4-tetrazol-5-yl)heptyl]oxy}phenyl)ethan-1-one

• ChemBase编号: 154358
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: CCc1cc(c(cc1OCCCCCC(C)(C)c1[nH]nnn1)O)C(=O)C
• Canonical SMILES: CCc1cc(C(=O)C)c(cc1OCCCCCC(c1nnn[nH]1)(C)C)O
• InChI: InChI=1S/C19H28N4O3/c1-5-14-11-15(13(2)24)16(25)12-17(14)26-10-8-6-7-9-19(3,4)18-20-22-23-21-18/h11-12,25H,5-10H2,1-4H3,(H,20,21,22,23)
• InChIKey: WCGXJPFHTHQNJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-hydroxy-4-{[6-methyl-6-(1H-1,2,3,4-tetrazol-5-yl)heptyl]oxy}phenyl)ethan-1-one
• IUPAC传统名: 1-(5-ethyl-2-hydroxy-4-{[6-methyl-6-(1H-1,2,3,4-tetrazol-5-yl)heptyl]oxy}phenyl)ethanone
• 别名: 1-(5-Ethyl-2-hydroxy-4-(6-methyl-6-(1H-tetrazol-5-yl)heptyloxy)phenyl)ethanone; LY255283

登记号

• CAS号: 117690-79-6
• MDL号: MFCD00876422
• PubChem SID: 162248497
• PubChem CID: 122023

理论计算性质

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 4.881662
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.0194077
• LogD (pH = 7.4): 3.126765
• Log P: 4.689457
• 摩尔折射率: 103.0802 cm^3
• 极化性: 38.28083 Å^3
• 极化表面积: 100.99 Å^2

分子性质

理化性质

• 溶解度: DMSO: >20 mg/mL
• 外观: off-white to light yellow powder

安全信息

• 德国WGK号: 2
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H28N4O3

详细说明

Sigma Aldrich - L1920

Biochem/physiol Actions
LY255283 is a competitive leukotriene B4 receptor antagonist, with an IC50 of about 100 nM. It is somewhat selective for the BLT2 receptor, since IC50 values at the BLT1 receptor are >10 μM. LY255283 reduces airway obstruction in animal models of asthma.1