5-(2-cyclohexyl-5-methylphenoxy)pyrazine-2-carboxylic acid

• ChemBase编号: 71712
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(c(ccc(c1)C)C1CCCCC1)Oc1ncc(nc1)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)Oc1cnc(cn1)C(=O)O)C1CCCCC1
• InChI: InChI=1S/C18H20N2O3/c1-12-7-8-14(13-5-3-2-4-6-13)16(9-12)23-17-11-19-15(10-20-17)18(21)22/h7-11,13H,2-6H2,1H3,(H,21,22)
• InChIKey: QRCNDJLNNRYICN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-cyclohexyl-5-methylphenoxy)pyrazine-2-carboxylic acid
• IUPAC传统名: 5-(2-cyclohexyl-5-methylphenoxy)pyrazine-2-carboxylic acid
• 别名: 5-(2-Cyclohexyl-5-methylphenoxy)-pyrazine-2-carboxylic acid

登记号

• PubChem SID: 162103686
• PubChem CID: 56763757

理论计算性质

• Acid pKa: 3.5738468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3836825
• LogD (pH = 7.4): 0.95242244
• Log P: 4.3044896
• 摩尔折射率: 86.4155 cm^3
• 极化性: 33.216484 Å^3
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT