methyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate

• ChemBase编号: 120346
• 分子式: C13H13NO2S
• 平均质量: 247.31282
• 单一同位素质量: 247.06669966
• SMILES: c1(c(sc(c1C)c1ccccc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1C)c1ccccc1
• InChI: InChI=1S/C13H13NO2S/c1-8-10(13(15)16-2)12(14)17-11(8)9-6-4-3-5-7-9/h3-7H,14H2,1-2H3
• InChIKey: PXOVHWCIJDUPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate
• IUPAC传统名: methyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate
• 别名: methyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate

登记号

• PubChem SID: 162214699
• PubChem CID: 921213

理论计算性质

• Acid pKa: 17.959959
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9015875
• LogD (pH = 7.4): 3.9015875
• Log P: 3.9015875
• 摩尔折射率: 69.0109 cm^3
• 极化性: 27.252613 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true