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

• ChemBase编号: 26350
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(c(sc(c1C)C(=O)Nc1c(cc(cc1)C)C)N)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(N)sc(c1C)C(=O)Nc1ccc(cc1C)C)C
• InChI: InChI=1S/C18H22N2O3S/c1-9(2)23-18(22)14-12(5)15(24-16(14)19)17(21)20-13-7-6-10(3)8-11(13)4/h6-9H,19H2,1-5H3,(H,20,21)
• InChIKey: JEVHAQAKNBSVMC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01993624
• PubChem SID: 160989657
• PubChem CID: 1226322

理论计算性质

• Acid pKa: 11.992371
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.282206
• LogD (pH = 7.4): 5.2821956
• Log P: 5.282206
• 摩尔折射率: 98.658 cm^3
• 极化性: 36.16927 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: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false