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

• ChemBase编号: 451731
• 分子式: C23H19N3O3
• 平均质量: 385.41526
• 单一同位素质量: 385.14264148
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NC1(CC1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C23H19N3O3/c27-22(25-23(11-12-23)17-8-2-1-3-9-17)19-14-18(29-26-19)15-28-20-10-4-6-16-7-5-13-24-21(16)20/h1-10,13-14H,11-12,15H2,(H,25,27)
• InChIKey: LJOOCJRREPTEKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.076641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.55529
• LogD (pH = 7.4): 3.5562022
• Log P: 3.556222
• 摩尔折射率: 107.6911 cm^3
• 极化性: 42.264877 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: -5.97
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6