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

• ChemBase编号: 562460
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N(C(C)C)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)C(C)C
• InChI: InChI=1S/C20H27FN4O2/c1-4-25(15(2)3)20(26)17-14-27-19(22-17)13-23-9-11-24(12-10-23)18-8-6-5-7-16(18)21/h5-8,14-15H,4,9-13H2,1-3H3
• InChIKey: BNDUGYMAFSEQKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-(propan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-isopropyl-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-isopropyl-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): 2.4334345
• LogD (pH = 7.4): 2.621661
• Log P: 2.6246758
• 摩尔折射率: 103.8179 cm^3
• 极化性: 38.78356 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: 1.73
• LOG S: -3.41
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6