2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 644272
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NC1(CC1)c1ccccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C24H25FN4O2/c25-19-8-4-5-9-21(19)29-14-12-28(13-15-29)16-22-26-20(17-31-22)23(30)27-24(10-11-24)18-6-2-1-3-7-18/h1-9,17H,10-16H2,(H,27,30)
• InChIKey: IKMOLEQRXQHPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide
• 别名: 2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.288922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1929617
• LogD (pH = 7.4): 3.3815873
• Log P: 3.3846152
• 摩尔折射率: 116.7186 cm^3
• 极化性: 43.943565 Å^3
• 极化表面积: 61.61 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: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.22
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6