N-(3-phenylpropyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 583079
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NCCCc1ccccc1
• InChI: InChI=1S/C23H21N3O3/c27-23(25-14-5-9-17-7-2-1-3-8-17)20-15-19(29-26-20)16-28-21-12-4-10-18-11-6-13-24-22(18)21/h1-4,6-8,10-13,15H,5,9,14,16H2,(H,25,27)
• InChIKey: FEYPUMPMOSVDCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylpropyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3-phenylpropyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(3-phenylpropyl)-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Log P: 3.9001186
• 摩尔折射率: 109.9463 cm^3
• 极化性: 42.99923 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.180379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8991866
• LogD (pH = 7.4): 3.9001005

Provided by Chembridge

• Log P: 4.07
• LOG S: -6.33
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1