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

• ChemBase编号: 434807
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N(CC1OCCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C21H27FN4O3/c1-24(13-16-5-4-12-28-16)21(27)18-15-29-20(23-18)14-25-8-10-26(11-9-25)19-7-3-2-6-17(19)22/h2-3,6-7,15-16H,4-5,8-14H2,1H3
• InChIKey: FNBIGECVGGKYCK-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-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-methyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-methyl-N-(tetrahydrofuran-2-ylmethyl)-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): 1.7217387
• LogD (pH = 7.4): 1.9100572
• Log P: 1.9130739
• 摩尔折射率: 108.1566 cm^3
• 极化性: 40.62495 Å^3
• 极化表面积: 62.05 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: 0.33
• LOG S: -3.73
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 6