N-(2-methylpropyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 627582
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1coc(n1)COc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C18H19N3O3/c1-12(2)9-20-18(22)16-10-24-17(21-16)11-23-14-5-6-15-13(8-14)4-3-7-19-15/h3-8,10,12H,9,11H2,1-2H3,(H,20,22)
• InChIKey: MIIIIBOIUPMOQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-isobutyl-2-[(6-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.3
• 极化表面积: 77.25 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.214615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3651383
• LogD (pH = 7.4): 2.4165237
• Log P: 2.4172301
• 摩尔折射率: 88.4388 cm^3
• 极化性: 35.231865 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6