N-(pentan-3-yl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 686818
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NC(CC)CC
• Canonical SMILES: CCC(NC(=O)c1noc(c1)COc1ccc2c(c1)cccn2)CC
• InChI: InChI=1S/C19H21N3O3/c1-3-14(4-2)21-19(23)18-11-16(25-22-18)12-24-15-7-8-17-13(10-15)6-5-9-20-17/h5-11,14H,3-4,12H2,1-2H3,(H,21,23)
• InChIKey: GPPSYZVYDRJBCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pentan-3-yl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(pentan-3-yl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(1-ethylpropyl)-5-[(quinolin-6-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.302059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2084653
• LogD (pH = 7.4): 3.260134
• Log P: 3.2608433
• 摩尔折射率: 94.1931 cm^3
• 极化性: 37.07726 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.61
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7