2-amino-N-cyclohexyl-4-ethyl-5-methylthiophene-3-carboxamide

• ChemBase编号: 26710
• 分子式: C14H22N2OS
• 平均质量: 266.40228
• 单一同位素质量: 266.14528433
• SMILES: c1(c(sc(c1CC)C)N)C(=O)NC1CCCCC1
• Canonical SMILES: CCc1c(C)sc(c1C(=O)NC1CCCCC1)N
• InChI: InChI=1S/C14H22N2OS/c1-3-11-9(2)18-13(15)12(11)14(17)16-10-7-5-4-6-8-10/h10H,3-8,15H2,1-2H3,(H,16,17)
• InChIKey: SPXMOCIDRHSDIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-cyclohexyl-4-ethyl-5-methylthiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-cyclohexyl-4-ethyl-5-methylthiophene-3-carboxamide
• 别名: 2-Amino-N-cyclohexyl-4-ethyl-5-methylthiophene-3-carboxamide

登记号

• MDL号: MFCD03467651
• PubChem SID: 160990017
• PubChem CID: 843826

理论计算性质

• Acid pKa: 15.99326
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2181935
• LogD (pH = 7.4): 4.2181954
• Log P: 4.2181954
• 摩尔折射率: 76.7119 cm^3
• 极化性: 28.644638 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false