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

• ChemBase编号: 759775
• 分子式: C21H30FN5O2
• 平均质量: 403.4936032
• 单一同位素质量: 403.23835345
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)CC
• InChI: InChI=1S/C21H30FN5O2/c1-3-25(4-2)10-9-23-21(28)18-16-29-20(24-18)15-26-11-13-27(14-12-26)19-8-6-5-7-17(19)22/h5-8,16H,3-4,9-15H2,1-2H3,(H,23,28)
• InChIKey: OVVOHICFDQFGQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.23041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4102131
• LogD (pH = 7.4): 0.35199392
• Log P: 2.0030692
• 摩尔折射率: 112.5215 cm^3
• 极化性: 42.14769 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.66
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6