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

• ChemBase编号: 683182
• 分子式: C23H19N3O3
• 平均质量: 385.41526
• 单一同位素质量: 385.14264148
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NC1(CC1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C23H19N3O3/c27-22(25-23(10-11-23)17-6-2-1-3-7-17)21-14-19(29-26-21)15-28-18-8-9-20-16(13-18)5-4-12-24-20/h1-9,12-14H,10-11,15H2,(H,25,27)
• InChIKey: QBNPILCATGYPOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.138147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.503844
• LogD (pH = 7.4): 3.5555103
• Log P: 3.556222
• 摩尔折射率: 107.6911 cm^3
• 极化性: 42.258324 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.95
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6