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

• ChemBase编号: 828069
• 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)NCCCc1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)NCCCc1ccccc1
• InChI: InChI=1S/C23H21N3O3/c27-23(25-13-4-8-17-6-2-1-3-7-17)22-15-20(29-26-22)16-28-19-10-11-21-18(14-19)9-5-12-24-21/h1-3,5-7,9-12,14-15H,4,8,13,16H2,(H,25,27)
• InChIKey: HYDFJAXTSYOOQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.180384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8477407
• LogD (pH = 7.4): 3.8994076
• Log P: 3.9001186
• 摩尔折射率: 109.9463 cm^3
• 极化性: 42.99265 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -6.3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8