ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate

• ChemBase编号: 26473
• 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)CCC)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1c1ccc(cc1)CCC)C
• InChI: InChI=1S/C17H21NO2S/c1-4-6-12-7-9-13(10-8-12)14-11(3)21-16(18)15(14)17(19)20-5-2/h7-10H,4-6,18H2,1-3H3
• InChIKey: QVJPHFBYPVFGBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
• 别名: Ethyl 2-amino-5-methyl-4-(4-propylphenyl)-thiophene-3-carboxylate

登记号

• MDL号: MFCD01922164
• PubChem SID: 160989780
• PubChem CID: 5180789

理论计算性质

• Acid pKa: 18.509146
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.7966876
• LogD (pH = 7.4): 5.7966876
• Log P: 5.7966876
• 摩尔折射率: 88.2337 cm^3
• 极化性: 34.54939 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