propyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

• ChemBase编号: 26277
• 分子式: C12H18N2O3S
• 平均质量: 270.34792
• 单一同位素质量: 270.10381345
• SMILES: c1(c(c(c(s1)N)C(=O)OCCC)C)C(=O)N(C)C
• Canonical SMILES: CCCOC(=O)c1c(N)sc(c1C)C(=O)N(C)C
• InChI: InChI=1S/C12H18N2O3S/c1-5-6-17-12(16)8-7(2)9(18-10(8)13)11(15)14(3)4/h5-6,13H2,1-4H3
• InChIKey: RMOHHYVQLGLJEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
• IUPAC传统名: propyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
• 别名: Propyl 2-amino-5-[(dimethylamino)carbonyl]-4-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD02056520
• PubChem SID: 160989584
• PubChem CID: 614753

理论计算性质

• Log P: 2.5674183
• 摩尔折射率: 72.0191 cm^3
• 极化性: 26.608932 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.536274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5674183
• LogD (pH = 7.4): 2.5674183

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false