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

• ChemBase编号: 26332
• 分子式: C15H16N2O3S
• 平均质量: 304.36414
• 单一同位素质量: 304.08816338
• SMILES: c1(c(sc(c1C)C(=O)Nc1c(C)cccc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1C)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C15H16N2O3S/c1-8-6-4-5-7-10(8)17-14(18)12-9(2)11(13(16)21-12)15(19)20-3/h4-7H,16H2,1-3H3,(H,17,18)
• InChIKey: MMQKQGACCKDHFT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01922216
• PubChem SID: 160989639
• PubChem CID: 874627

理论计算性质

• Acid pKa: 11.826205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9954016
• LogD (pH = 7.4): 3.9953864
• Log P: 3.9954019
• 摩尔折射率: 84.4494 cm^3
• 极化性: 30.741089 Å^3
• 极化表面积: 81.42 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