methyl 2-amino-4-(4-tert-butylphenyl)-5-methylthiophene-3-carboxylate

• ChemBase编号: 26462
• 分子式: C17H21NO2S
• 平均质量: 303.41914
• 单一同位素质量: 303.12929992
• SMILES: c1(c(sc(c1c1ccc(C(C)(C)C)cc1)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C17H21NO2S/c1-10-13(14(15(18)21-10)16(19)20-5)11-6-8-12(9-7-11)17(2,3)4/h6-9H,18H2,1-5H3
• InChIKey: BSORCOPBZGKVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-4-(4-tert-butylphenyl)-5-methylthiophene-3-carboxylate
• IUPAC传统名: methyl 2-amino-4-(4-tert-butylphenyl)-5-methylthiophene-3-carboxylate
• 别名: Methyl 2-amino-4-(4-tert-butylphenyl)-5-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD01922049
• PubChem SID: 160989769
• PubChem CID: 874616

理论计算性质

• Acid pKa: 18.516335
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.582377
• LogD (pH = 7.4): 5.582377
• Log P: 5.582377
• 摩尔折射率: 87.9078 cm^3
• 极化性: 34.548096 Å^3
• 极化表面积: 52.32 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