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

• ChemBase编号: 335643
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)C)C
• InChI: InChI=1S/C19H25FN4O2/c1-14(2)22(3)19(25)16-13-26-18(21-16)12-23-8-10-24(11-9-23)17-7-5-4-6-15(17)20/h4-7,13-14H,8-12H2,1-3H3
• InChIKey: GDUMPPMIYCKMNR-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-(propan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-isopropyl-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-N-isopropyl-N-methyl-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): 2.0765526
• LogD (pH = 7.4): 2.2648516
• Log P: 2.2678678
• 摩尔折射率: 99.0693 cm^3
• 极化性: 36.949963 Å^3
• 极化表面积: 52.82 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: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.2
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4