methyl 2-amino-4-[4-(butan-2-yl)phenyl]-5-methylthiophene-3-carboxylate

• ChemBase编号: 26460
• 分子式: C17H21NO2S
• 平均质量: 303.41914
• 单一同位素质量: 303.12929992
• SMILES: c1(c(sc(c1c1ccc(cc1)C(CC)C)C)N)C(=O)OC
• Canonical SMILES: CCC(c1ccc(cc1)c1c(C)sc(c1C(=O)OC)N)C
• InChI: InChI=1S/C17H21NO2S/c1-5-10(2)12-6-8-13(9-7-12)14-11(3)21-16(18)15(14)17(19)20-4/h6-10H,5,18H2,1-4H3
• InChIKey: QTFBTADWEOWTNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-4-[4-(butan-2-yl)phenyl]-5-methylthiophene-3-carboxylate
• IUPAC传统名: methyl 2-amino-5-methyl-4-[4-(sec-butyl)phenyl]thiophene-3-carboxylate
• 别名: Methyl 2-amino-4-(4-sec-butylphenyl)-5-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD01921955
• PubChem SID: 160989767
• PubChem CID: 4396376

理论计算性质

• Acid pKa: 18.516495
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.7268987
• LogD (pH = 7.4): 5.7268987
• Log P: 5.7268987
• 摩尔折射率: 88.0337 cm^3
• 极化性: 34.548668 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 5
• 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