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

• ChemBase编号: 343419
• 分子式: C21H25FN6O2
• 平均质量: 412.4606032
• 单一同位素质量: 412.20230229
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCCc1nc(c[nH]1)C
• Canonical SMILES: Cc1c[nH]c(n1)CCNC(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H25FN6O2/c1-15-12-24-19(25-15)6-7-23-21(29)17-14-30-20(26-17)13-27-8-10-28(11-9-27)18-5-3-2-4-16(18)22/h2-5,12,14H,6-11,13H2,1H3,(H,23,29)(H,24,25)
• InChIKey: ZZHIQGHCGYEYRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27012107
• LogD (pH = 7.4): 1.2758783
• Log P: 1.3183613
• 摩尔折射率: 111.1905 cm^3
• 极化性: 41.466927 Å^3
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -4.5
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 7