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

• ChemBase编号: 26346
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: c1(c(sc(c1C)C(=O)N(CC)CC)N)C(=O)OC(C)C
• Canonical SMILES: CCN(C(=O)c1sc(c(c1C)C(=O)OC(C)C)N)CC
• InChI: InChI=1S/C14H22N2O3S/c1-6-16(7-2)13(17)11-9(5)10(12(15)20-11)14(18)19-8(3)4/h8H,6-7,15H2,1-5H3
• InChIKey: DTTKSMRPORHRTD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01114982
• PubChem SID: 160989653
• PubChem CID: 840126

理论计算性质

• Acid pKa: 16.52332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1750867
• LogD (pH = 7.4): 3.175087
• Log P: 3.175087
• 摩尔折射率: 81.4111 cm^3
• 极化性: 30.266102 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6
• 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