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

• ChemBase编号: 733061
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)CNC(=O)c1noc(c1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H21N3O3/c1-16(17-6-3-2-4-7-17)14-25-23(27)22-13-20(29-26-22)15-28-19-9-10-21-18(12-19)8-5-11-24-21/h2-13,16H,14-15H2,1H3,(H,25,27)
• InChIKey: PMNFQWMDBLHCQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylpropyl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-phenylpropyl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2-phenylpropyl)-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.173323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7681448
• LogD (pH = 7.4): 3.8198118
• Log P: 3.8205228
• 摩尔折射率: 109.8169 cm^3
• 极化性: 42.99203 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: 4.09
• LOG S: -6.08
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7