propan-2-yl 2-amino-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate

• ChemBase编号: 26349
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: c1(c(sc(c1C)C(=O)Nc1ccc(cc1)OC)N)C(=O)OC(C)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1sc(c(c1C)C(=O)OC(C)C)N
• InChI: InChI=1S/C17H20N2O4S/c1-9(2)23-17(21)13-10(3)14(24-15(13)18)16(20)19-11-5-7-12(22-4)8-6-11/h5-9H,18H2,1-4H3,(H,19,20)
• InChIKey: RVKABJHVIHZIKE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01993623
• PubChem SID: 160989656
• PubChem CID: 752798

理论计算性质

• Acid pKa: 11.5134115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0976915
• LogD (pH = 7.4): 4.09766
• Log P: 4.097692
• 摩尔折射率: 95.0388 cm^3
• 极化性: 35.188805 Å^3
• 极化表面积: 90.65 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