propan-2-yl 2-amino-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophene-3-carboxylate

• ChemBase编号: 26490
• 分子式: C19H25NO2S
• 平均质量: 331.4723
• 单一同位素质量: 331.16060005
• SMILES: c1(c(sc(c1c1ccc(cc1)CC(C)C)C)N)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1c(N)sc(c1c1ccc(cc1)CC(C)C)C)C
• InChI: InChI=1S/C19H25NO2S/c1-11(2)10-14-6-8-15(9-7-14)16-13(5)23-18(20)17(16)19(21)22-12(3)4/h6-9,11-12H,10,20H2,1-5H3
• InChIKey: RNSKOKWBRZTQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-amino-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophene-3-carboxylate
• IUPAC传统名: isopropyl 2-amino-5-methyl-4-[4-(2-methylpropyl)phenyl]thiophene-3-carboxylate
• 别名: Isopropyl 2-amino-4-(4-isobutylphenyl)-5-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD02090981
• PubChem SID: 160989797
• PubChem CID: 5058892

理论计算性质

• Acid pKa: 18.501457
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.500282
• LogD (pH = 7.4): 6.500282
• Log P: 6.500282
• 摩尔折射率: 97.2011 cm^3
• 极化性: 38.238274 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 6
• 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