propan-2-yl 2-amino-4-methyl-5-[(2-methylphenyl)carbamoyl]thiophene-3-carboxylate

• ChemBase编号: 26352
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(c(sc(c1C)C(=O)Nc1c(C)cccc1)N)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(N)sc(c1C)C(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C17H20N2O3S/c1-9(2)22-17(21)13-11(4)14(23-15(13)18)16(20)19-12-8-6-5-7-10(12)3/h5-9H,18H2,1-4H3,(H,19,20)
• InChIKey: ROLRTDFPMGLHBU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01993627
• PubChem SID: 160989659
• PubChem CID: 3680511

理论计算性质

• Acid pKa: 11.825942
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.7687845
• LogD (pH = 7.4): 4.7687693
• Log P: 4.7687845
• 摩尔折射率: 93.6168 cm^3
• 极化性: 34.40933 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: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false