3-ethyl-1-{2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carbonyl}piperidin-3-ol

• ChemBase编号: 656268
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)N1CC(O)(CCC1)CC
• Canonical SMILES: CCC1(O)CCCN(C1)C(=O)c1coc(n1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H23N3O4/c1-2-21(26)8-4-10-24(14-21)20(25)18-12-28-19(23-18)13-27-16-6-7-17-15(11-16)5-3-9-22-17/h3,5-7,9,11-12,26H,2,4,8,10,13-14H2,1H3
• InChIKey: LXLXQAYMXNKVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carbonyl}piperidin-3-ol
• IUPAC传统名: 3-ethyl-1-{2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carbonyl}piperidin-3-ol
• 别名: 3-ethyl-1-({2-[(quinolin-6-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.39993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9230727
• LogD (pH = 7.4): 1.974464
• Log P: 1.9751645
• 摩尔折射率: 102.257 cm^3
• 极化性: 40.654346 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.44
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5