4-ethyl-3-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 474889
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: n1c(noc1CC1C(=O)NCCN1CC)Cc1sccc1
• Canonical SMILES: CCN1CCNC(=O)C1Cc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C14H18N4O2S/c1-2-18-6-5-15-14(19)11(18)9-13-16-12(17-20-13)8-10-4-3-7-21-10/h3-4,7,11H,2,5-6,8-9H2,1H3,(H,15,19)
• InChIKey: FWYJGRYEKILYTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-ethyl-3-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• 别名: 4-ethyl-3-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.3409815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1249026
• LogD (pH = 7.4): 1.6189082
• Log P: 1.630822
• 摩尔折射率: 80.8078 cm^3
• 极化性: 30.409225 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.38
• LOG S: -2.61
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5