methyl 2-amino-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate

• ChemBase编号: 59524
• 分子式: C11H16N2O3S
• 平均质量: 256.32134
• 单一同位素质量: 256.08816338
• SMILES: s1c(c(c(c1C(=O)NCCC)C)C(=O)OC)N
• Canonical SMILES: CCCNC(=O)c1sc(c(c1C)C(=O)OC)N
• InChI: InChI=1S/C11H16N2O3S/c1-4-5-13-10(14)8-6(2)7(9(12)17-8)11(15)16-3/h4-5,12H2,1-3H3,(H,13,14)
• InChIKey: BXBMEMUCJVDNRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate
• IUPAC传统名: methyl 2-amino-4-methyl-5-(propylcarbamoyl)thiophene-3-carboxylate
• 别名: Methyl 2-amino-4-methyl-5-[(propylamino)carbonyl]-thiophene-3-carboxylate

登记号

• MDL号: MFCD06627955
• PubChem SID: 162064287
• PubChem CID: 2232878

理论计算性质

• Acid pKa: 14.825545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3437421
• LogD (pH = 7.4): 2.3437424
• Log P: 2.3437424
• 摩尔折射率: 67.1224 cm^3
• 极化性: 24.783619 Å^3
• 极化表面积: 81.42 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