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

• ChemBase编号: 654484
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N(C1CCOC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)C1COCC1
• InChI: InChI=1S/C20H25FN4O3/c1-23(15-6-11-27-13-15)20(26)17-14-28-19(22-17)12-24-7-9-25(10-8-24)18-5-3-2-4-16(18)21/h2-5,14-15H,6-13H2,1H3
• InChIKey: RLZODIRPOJJDOS-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-3-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-methyl-N-(oxolan-3-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-N-methyl-N-(tetrahydro-3-furanyl)-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): 1.2044513
• LogD (pH = 7.4): 1.392696
• Log P: 1.3957113
• 摩尔折射率: 103.512 cm^3
• 极化性: 38.794567 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 5