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

• ChemBase编号: 539469
• 分子式: C21H24FN5O2S
• 平均质量: 429.5109632
• 单一同位素质量: 429.16347425
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)nc(oc1)CN1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)C(c1nccs1)C
• InChI: InChI=1S/C21H24FN5O2S/c1-15(20-23-7-12-30-20)25(2)21(28)17-14-29-19(24-17)13-26-8-10-27(11-9-26)18-6-4-3-5-16(18)22/h3-7,12,14-15H,8-11,13H2,1-2H3
• InChIKey: LQSKTYWOEBWWGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3283546
• LogD (pH = 7.4): 2.5166662
• Log P: 2.5196815
• 摩尔折射率: 113.5438 cm^3
• 极化性: 42.526154 Å^3
• 极化表面积: 65.71 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: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.89
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6