2-amino-4-ethyl-5-methyl-N-[3-(trifluoromethyl)phenyl]thiophene-3-carboxamide

• ChemBase编号: 26708
• 分子式: C15H15F3N2OS
• 平均质量: 328.3526096
• 单一同位素质量: 328.08571877
• SMILES: c1(c(sc(c1CC)C)N)C(=O)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCc1c(C)sc(c1C(=O)Nc1cccc(c1)C(F)(F)F)N
• InChI: InChI=1S/C15H15F3N2OS/c1-3-11-8(2)22-13(19)12(11)14(21)20-10-6-4-5-9(7-10)15(16,17)18/h4-7H,3,19H2,1-2H3,(H,20,21)
• InChIKey: ZNHXTNWBZDMBFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-5-methyl-N-[3-(trifluoromethyl)phenyl]thiophene-3-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-5-methyl-N-[3-(trifluoromethyl)phenyl]thiophene-3-carboxamide
• 别名: 2-Amino-4-ethyl-5-methyl-N-[3-(trifluoromethyl)-phenyl]thiophene-3-carboxamide

登记号

• MDL号: MFCD03468191
• PubChem SID: 160990015
• PubChem CID: 843632

理论计算性质

• Acid pKa: 11.107793
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.3143396
• LogD (pH = 7.4): 5.314261
• Log P: 5.314342
• 摩尔折射率: 83.2298 cm^3
• 极化性: 29.245285 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 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