methyl 2-(3-bromobenzamido)-4,5-dimethylthiophene-3-carboxylate

• ChemBase编号: 310829
• 分子式: C15H14BrNO3S
• 平均质量: 368.24556
• 单一同位素质量: 366.98777631
• SMILES: c1(c(c(c(s1)C)C)C(=O)OC)NC(=O)c1cc(Br)ccc1
• Canonical SMILES: COC(=O)c1c(NC(=O)c2cccc(c2)Br)sc(c1C)C
• InChI: InChI=1S/C15H14BrNO3S/c1-8-9(2)21-14(12(8)15(19)20-3)17-13(18)10-5-4-6-11(16)7-10/h4-7H,1-3H3,(H,17,18)
• InChIKey: MWRBBNDLMWKYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-bromobenzamido)-4,5-dimethylthiophene-3-carboxylate
• IUPAC传统名: methyl 2-(3-bromobenzamido)-4,5-dimethylthiophene-3-carboxylate
• 别名: methyl 2-[(3-bromobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate

登记号

• CAS号: 353781-69-8
• MDL号: MFCD01243541

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.59308
• LogD (pH = 7.4): 5.593055
• Log P: 5.5930805
• 摩尔折射率: 87.6028 cm^3
• 极化性: 32.448494 Å^3
• 极化表面积: 55.4 Å^2