methyl 2-amino-4-(4-cyclohexylphenyl)-5-methylthiophene-3-carboxylate

• ChemBase编号: 26463
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: c1(c(sc(c1c1ccc(cc1)C1CCCCC1)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C19H23NO2S/c1-12-16(17(18(20)23-12)19(21)22-2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h8-11,13H,3-7,20H2,1-2H3
• InChIKey: JEELCXOZKKIIHR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01924193
• PubChem SID: 160989770
• PubChem CID: 2756392

理论计算性质

• Acid pKa: 18.516392
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.1523104
• LogD (pH = 7.4): 6.1523104
• Log P: 6.1523104
• 摩尔折射率: 95.4335 cm^3
• 极化性: 37.503494 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