2-[({5-[(3-methylbutyl)carbamoyl]-1,2,4-oxadiazol-3-yl}methyl)sulfanyl]acetic acid

• ChemBase编号: 33619
• 分子式: C11H17N3O4S
• 平均质量: 287.33538
• 单一同位素质量: 287.09397704
• SMILES: c1(nc(no1)CSCC(=O)O)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1onc(n1)CSCC(=O)O)C
• InChI: InChI=1S/C11H17N3O4S/c1-7(2)3-4-12-10(17)11-13-8(14-18-11)5-19-6-9(15)16/h7H,3-6H2,1-2H3,(H,12,17)(H,15,16)
• InChIKey: XSWPLOFBPMFKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[(3-methylbutyl)carbamoyl]-1,2,4-oxadiazol-3-yl}methyl)sulfanyl]acetic acid
• IUPAC传统名: [({5-[(3-methylbutyl)carbamoyl]-1,2,4-oxadiazol-3-yl}methyl)sulfanyl]acetic acid
• 别名: {[(5-{[(3-Methylbutyl)amino]carbonyl}-1,2,4-oxadiazol-3-yl)methyl]thio}acetic acid

登记号

• MDL号: MFCD12026886
• PubChem SID: 160996926
• PubChem CID: 25219313

理论计算性质

• Acid pKa: 3.4078789
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0633825
• LogD (pH = 7.4): -2.4271283
• Log P: 1.018681
• 摩尔折射率: 71.8854 cm^3
• 极化性: 26.774824 Å^3
• 极化表面积: 105.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false