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

• ChemBase编号: 577846
• 分子式: C24H23FN4O2
• 平均质量: 418.4634232
• 单一同位素质量: 418.18050422
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2ccc(cc2)F)C)cc(no1)CC(c1ccccc1)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1onc(c1)CC(c1ccccc1)C)C
• InChI: InChI=1S/C24H23FN4O2/c1-17(19-6-4-3-5-7-19)12-21-13-23(31-27-21)24(30)28(2)15-18-14-26-29(16-18)22-10-8-20(25)9-11-22/h3-11,13-14,16-17H,12,15H2,1-2H3
• InChIKey: SSUXCUYSDVPLRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.206044
• LogD (pH = 7.4): 4.2060757
• Log P: 4.206076
• 摩尔折射率: 117.903 cm^3
• 极化性: 44.12232 Å^3
• 极化表面积: 64.16 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: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -6.32
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7