2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 639029
• 分子式: C19H22FN7O2S
• 平均质量: 431.4870832
• 单一同位素质量: 431.1539722
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)NCCSc1ncn[nH]1
• InChI: InChI=1S/C19H22FN7O2S/c20-14-3-1-2-4-16(14)27-8-6-26(7-9-27)11-17-24-15(12-29-17)18(28)21-5-10-30-19-22-13-23-25-19/h1-4,12-13H,5-11H2,(H,21,28)(H,22,23,25)
• InChIKey: AHYHTPAZGNJNLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -4.42
• 极化表面积: 103.18 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 7.410482
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5458996
• LogD (pH = 7.4): 1.452993
• Log P: 1.7429758
• 摩尔折射率: 114.3911 cm^3
• 极化性: 41.93776 Å^3
• 极化表面积: 103.18 Å^2
• 可自由旋转的化学键: 8