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

• ChemBase编号: 501319
• 分子式: C21H26FN5O3
• 平均质量: 415.4612432
• 单一同位素质量: 415.20196794
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H26FN5O3/c22-15-5-1-2-7-18(15)27-11-9-26(10-12-27)13-19-24-17(14-30-19)21(29)25-16-6-3-4-8-23-20(16)28/h1-2,5,7,14,16H,3-4,6,8-13H2,(H,23,28)(H,25,29)/t16-/m0/s1
• InChIKey: UYQPGRKOEQPDRX-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.251654
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0362074
• LogD (pH = 7.4): 1.2248199
• Log P: 1.227848
• 摩尔折射率: 109.696 cm^3
• 极化性: 41.17167 Å^3
• 极化表面积: 90.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.34
• 极化表面积: 90.71 Å^2
• 可自由旋转的化学键: 5