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

• ChemBase编号: 26457
• 分子式: C16H19NO2S
• 平均质量: 289.39256
• 单一同位素质量: 289.11364985
• SMILES: c1(c(sc(c1c1ccc(cc1)CCC)C)N)C(=O)OC
• Canonical SMILES: CCCc1ccc(cc1)c1c(C)sc(c1C(=O)OC)N
• InChI: InChI=1S/C16H19NO2S/c1-4-5-11-6-8-12(9-7-11)13-10(2)20-15(17)14(13)16(18)19-3/h6-9H,4-5,17H2,1-3H3
• InChIKey: YLXCOGDDJJFWNP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01922132
• PubChem SID: 160989764
• PubChem CID: 874656

理论计算性质

• Acid pKa: 18.51674
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.4398794
• LogD (pH = 7.4): 5.4398794
• Log P: 5.4398794
• 摩尔折射率: 83.4851 cm^3
• 极化性: 32.705273 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 5
• 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