3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]propanoic acid

• ChemBase编号: 14559
• 分子式: C11H14N2O4S
• 平均质量: 270.30486
• 单一同位素质量: 270.06742794
• SMILES: c1(c(c(c(s1)C)C)C(=O)N)NC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1sc(c(c1C(=O)N)C)C
• InChI: InChI=1S/C11H14N2O4S/c1-5-6(2)18-11(9(5)10(12)17)13-7(14)3-4-8(15)16/h3-4H2,1-2H3,(H2,12,17)(H,13,14)(H,15,16)
• InChIKey: HAANHXDCIYFTLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]propanoic acid
• IUPAC传统名: 3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]propanoic acid
• 别名: N-(3-Carbamoyl-4,5-dimethyl-thiophen-2-yl)-succinamic acid

登记号

• MDL号: MFCD01172448
• PubChem SID: 160977866
• PubChem CID: 675679

理论计算性质

• Acid pKa: 4.4292145
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.53748333
• LogD (pH = 7.4): -1.2234714
• Log P: 1.6421794
• 摩尔折射率: 67.2559 cm^3
• 极化性: 24.626911 Å^3
• 极化表面积: 109.49 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