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

• ChemBase编号: 33616
• 分子式: C8H11N3O4S
• 平均质量: 245.25564
• 单一同位素质量: 245.04702685
• SMILES: c1(nc(no1)CSCC(=O)O)C(=O)N(C)C
• Canonical SMILES: OC(=O)CSCc1noc(n1)C(=O)N(C)C
• InChI: InChI=1S/C8H11N3O4S/c1-11(2)8(14)7-9-5(10-15-7)3-16-4-6(12)13/h3-4H2,1-2H3,(H,12,13)
• InChIKey: FQMCCEJYKZWARA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11053599
• PubChem SID: 160996923
• PubChem CID: 25219310

理论计算性质

• Acid pKa: 3.3626888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4423428
• LogD (pH = 7.4): -3.7750552
• Log P: -0.3168952
• 摩尔折射率: 58.3599 cm^3
• 极化性: 21.339008 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5
• 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