2-({2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}methyl)quinolin-4-ol

• ChemBase编号: 476569
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(noc1CC)CC1OCCN(Cc2nc3c(c(c2)O)cccc3)C1
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C19H22N4O3/c1-2-19-21-18(22-26-19)10-14-12-23(7-8-25-14)11-13-9-17(24)15-5-3-4-6-16(15)20-13/h3-6,9,14H,2,7-8,10-12H2,1H3,(H,20,24)
• InChIKey: XUWJVLCHPZIOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}methyl)quinolin-4-ol
• IUPAC传统名: 2-({2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}methyl)quinolin-4-ol
• 别名: 2-({2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.021378
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6368296
• LogD (pH = 7.4): 2.7685008
• Log P: 2.771589
• 摩尔折射率: 97.2318 cm^3
• 极化性: 38.30789 Å^3
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.21
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 5