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

• ChemBase编号: 26342
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: c1(c(sc(c1C)C(=O)Nc1c(C)cccc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C16H18N2O3S/c1-4-21-16(20)12-10(3)13(22-14(12)17)15(19)18-11-8-6-5-7-9(11)2/h5-8H,4,17H2,1-3H3,(H,18,19)
• InChIKey: PGVIRPTYJZFNOW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01151501
• PubChem SID: 160989649
• PubChem CID: 735013

理论计算性质

• Acid pKa: 11.826075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3522096
• LogD (pH = 7.4): 4.3521943
• Log P: 4.3522096
• 摩尔折射率: 89.198 cm^3
• 极化性: 32.574593 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