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

• ChemBase编号: 26329
• 分子式: C15H16N2O4S
• 平均质量: 320.36354
• 单一同位素质量: 320.083078
• SMILES: c1(c(sc(c1C)C(=O)Nc1ccc(cc1)OC)N)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1sc(c(c1C)C(=O)OC)N
• InChI: InChI=1S/C15H16N2O4S/c1-8-11(15(19)21-3)13(16)22-12(8)14(18)17-9-4-6-10(20-2)7-5-9/h4-7H,16H2,1-3H3,(H,17,18)
• InChIKey: DDSJZHGBTOXMHU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01993619
• PubChem SID: 160989636
• PubChem CID: 2756467

理论计算性质

• Acid pKa: 11.513675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3243086
• LogD (pH = 7.4): 3.3242774
• Log P: 3.324309
• 摩尔折射率: 85.8714 cm^3
• 极化性: 31.527378 Å^3
• 极化表面积: 90.65 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