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

• ChemBase编号: 26330
• 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(cc(cc1)C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1C)C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C16H18N2O3S/c1-8-5-6-11(9(2)7-8)18-15(19)13-10(3)12(14(17)22-13)16(20)21-4/h5-7H,17H2,1-4H3,(H,18,19)
• InChIKey: PNDBTKYGUJHZJB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01921950
• PubChem SID: 160989637
• PubChem CID: 694717

理论计算性质

• Acid pKa: 11.992634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.508823
• LogD (pH = 7.4): 4.5088124
• Log P: 4.508823
• 摩尔折射率: 89.4906 cm^3
• 极化性: 32.499325 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