3-[({[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]pyrrolidin-3-ol

• ChemBase编号: 389022
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: n1c(noc1CNCC1(CCNC1)O)Cc1sccc1
• Canonical SMILES: OC1(CNCc2onc(n2)Cc2cccs2)CNCC1
• InChI: InChI=1S/C13H18N4O2S/c18-13(3-4-14-8-13)9-15-7-12-16-11(17-19-12)6-10-2-1-5-20-10/h1-2,5,14-15,18H,3-4,6-9H2
• InChIKey: DAJSUNYMBBIFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[({[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]pyrrolidin-3-ol
• 别名: 3-[({[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.024298
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2331107
• LogD (pH = 7.4): -2.6218748
• Log P: 0.37962565
• 摩尔折射率: 76.9582 cm^3
• 极化性: 29.49188 Å^3
• 极化表面积: 83.21 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: 6
• 质子供体: 3
• Log P: -0.29
• LOG S: -0.09
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 6