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

• ChemBase编号: 865528
• 分子式: C21H29FN4O3
• 平均质量: 404.4783632
• 单一同位素质量: 404.22236903
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)C(C)C
• InChI: InChI=1S/C21H29FN4O3/c1-16(2)26(12-13-28-3)21(27)18-15-29-20(23-18)14-24-8-10-25(11-9-24)19-7-5-4-6-17(19)22/h4-7,15-16H,8-14H2,1-3H3
• InChIKey: FDQBCAFJJXARBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0296998
• LogD (pH = 7.4): 2.2178783
• Log P: 2.2208924
• 摩尔折射率: 110.1128 cm^3
• 极化性: 41.340412 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.78
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 6