propan-2-yl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

• ChemBase编号: 26345
• 分子式: C12H18N2O3S
• 平均质量: 270.34792
• 单一同位素质量: 270.10381345
• SMILES: c1(c(sc(c1C)C(=O)N(C)C)N)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(N)sc(c1C)C(=O)N(C)C)C
• InChI: InChI=1S/C12H18N2O3S/c1-6(2)17-12(16)8-7(3)9(18-10(8)13)11(15)14(4)5/h6H,13H2,1-5H3
• InChIKey: AONKVJZXJUFEIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
• IUPAC传统名: isopropyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
• 别名: Isopropyl 2-amino-5-[(dimethylamino)carbonyl]-4-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD02090935
• PubChem SID: 160989652
• PubChem CID: 17024765

理论计算性质

• Acid pKa: 16.53042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4614708
• LogD (pH = 7.4): 2.461471
• Log P: 2.461471
• 摩尔折射率: 71.9139 cm^3
• 极化性: 26.608944 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4
• 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