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

• ChemBase编号: 486108
• 分子式: C25H31FN4O2
• 平均质量: 438.5376432
• 单一同位素质量: 438.24310447
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C25H31FN4O2/c26-20-3-1-2-4-22(20)30-7-5-29(6-8-30)15-23-27-21(16-32-23)24(31)28-25-12-17-9-18(13-25)11-19(10-17)14-25/h1-4,16-19H,5-15H2,(H,28,31)
• InChIKey: GWBCOQUVMXBYKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.488368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.170467
• LogD (pH = 7.4): 3.3591874
• Log P: 3.3622153
• 摩尔折射率: 120.622 cm^3
• 极化性: 45.800373 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.92
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5