2-amino-N-(3-chlorophenyl)-4-ethyl-5-methylthiophene-3-carboxamide

• ChemBase编号: 26711
• 分子式: C14H15ClN2OS
• 平均质量: 294.7997
• 单一同位素质量: 294.05936179
• SMILES: c1(c(sc(c1CC)C)N)C(=O)Nc1cc(Cl)ccc1
• Canonical SMILES: CCc1c(C)sc(c1C(=O)Nc1cccc(c1)Cl)N
• InChI: InChI=1S/C14H15ClN2OS/c1-3-11-8(2)19-13(16)12(11)14(18)17-10-6-4-5-9(15)7-10/h4-7H,3,16H2,1-2H3,(H,17,18)
• InChIKey: IELSQPJPSFMDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(3-chlorophenyl)-4-ethyl-5-methylthiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-(3-chlorophenyl)-4-ethyl-5-methylthiophene-3-carboxamide
• 别名: 2-Amino-N-(3-chlorophenyl)-4-ethyl-5-methylthiophene-3-carboxamide

登记号

• MDL号: MFCD03945260
• PubChem SID: 160990018
• PubChem CID: 3253138

理论计算性质

• Acid pKa: 11.094209
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.040536
• LogD (pH = 7.4): 5.040455
• Log P: 5.0405383
• 摩尔折射率: 82.0609 cm^3
• 极化性: 29.984402 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false