N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 486606
• 分子式: C25H22N4O4
• 平均质量: 442.46658
• 单一同位素质量: 442.1641052
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNC(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C25H22N4O4/c30-23-7-3-13-29(23)19-10-8-17(9-11-19)15-27-25(31)21-14-20(33-28-21)16-32-22-6-1-4-18-5-2-12-26-24(18)22/h1-2,4-6,8-12,14H,3,7,13,15-16H2,(H,27,31)
• InChIKey: ZHVXRKOVPSRBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.1557865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4947362
• LogD (pH = 7.4): 2.4956496
• Log P: 2.495668
• 摩尔折射率: 121.4645 cm^3
• 极化性: 47.14538 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -6.13
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7