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

• ChemBase编号: 464774
• 分子式: C22H26FN5O2S
• 平均质量: 443.5375432
• 单一同位素质量: 443.17912432
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C22H26FN5O2S/c1-15-16(2)31-21(25-15)7-8-24-22(29)18-14-30-20(26-18)13-27-9-11-28(12-10-27)19-6-4-3-5-17(19)23/h3-6,14H,7-13H2,1-2H3,(H,24,29)
• InChIKey: JMMGPBKAWRHVDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.241307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.548425
• LogD (pH = 7.4): 2.7384372
• Log P: 2.7414849
• 摩尔折射率: 118.5004 cm^3
• 极化性: 44.198692 Å^3
• 极化表面积: 74.5 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: 1
• Log P: 2.51
• LOG S: -5.27
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7