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

• ChemBase编号: 699295
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N(CC(=C)C)C
• Canonical SMILES: CC(=C)CN(C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C20H25FN4O2/c1-15(2)12-23(3)20(26)17-14-27-19(22-17)13-24-8-10-25(11-9-24)18-7-5-4-6-16(18)21/h4-7,14H,1,8-13H2,2-3H3
• InChIKey: HEFQCNXHWRVGHY-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-(2-methylprop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-methyl-N-(2-methylprop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-N-methyl-N-(2-methyl-2-propen-1-yl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2778106
• LogD (pH = 7.4): 2.4660802
• Log P: 2.469096
• 摩尔折射率: 103.3466 cm^3
• 极化性: 38.53742 Å^3
• 极化表面积: 52.82 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.41
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6