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

• ChemBase编号: 767302
• 分子式: C19H21FN6O2
• 平均质量: 384.4074432
• 单一同位素质量: 384.17100216
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCc1ncc[nH]1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)NCc1ncc[nH]1
• InChI: InChI=1S/C19H21FN6O2/c20-14-3-1-2-4-16(14)26-9-7-25(8-10-26)12-18-24-15(13-28-18)19(27)23-11-17-21-5-6-22-17/h1-6,13H,7-12H2,(H,21,22)(H,23,27)
• InChIKey: IDCBDXHYFAGJSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.0327425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12495456
• LogD (pH = 7.4): 0.9219249
• Log P: 0.94997835
• 摩尔折射率: 101.8996 cm^3
• 极化性: 37.878334 Å^3
• 极化表面积: 90.29 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: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -3.46
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 6