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

• ChemBase编号: 417095
• 分子式: C24H18FN5O3
• 平均质量: 443.4298232
• 单一同位素质量: 443.13936768
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCc1cn(nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CNC(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C24H18FN5O3/c25-18-6-2-7-19(10-18)30-14-16(13-28-30)12-27-24(31)21-11-20(33-29-21)15-32-22-8-1-4-17-5-3-9-26-23(17)22/h1-11,13-14H,12,15H2,(H,27,31)
• InChIKey: XUXHRNPXHUTNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.05831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.394446
• LogD (pH = 7.4): 3.3953886
• Log P: 3.395409
• 摩尔折射率: 119.1684 cm^3
• 极化性: 46.04899 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 3.96
• LOG S: -7.13
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7