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

• ChemBase编号: 446296
• 分子式: C20H22FN5O2S
• 平均质量: 415.4843832
• 单一同位素质量: 415.14782419
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)NCCc1cscn1
• InChI: InChI=1S/C20H22FN5O2S/c21-16-3-1-2-4-18(16)26-9-7-25(8-10-26)11-19-24-17(12-28-19)20(27)22-6-5-15-13-29-14-23-15/h1-4,12-14H,5-11H2,(H,22,27)
• InChIKey: LATGNSXNHJIJOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.241696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7803794
• LogD (pH = 7.4): 1.9695226
• Log P: 1.9725593
• 摩尔折射率: 109.0034 cm^3
• 极化性: 40.695793 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: 1.56
• LOG S: -4.18
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7