2-amino-N-benzyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 26613
• 分子式: C21H28N2OS
• 平均质量: 356.52482
• 单一同位素质量: 356.19223453
• SMILES: c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)NCc1ccccc1
• Canonical SMILES: CCC(C1CCc2c(C1)sc(c2C(=O)NCc1ccccc1)N)(C)C
• InChI: InChI=1S/C21H28N2OS/c1-4-21(2,3)15-10-11-16-17(12-15)25-19(22)18(16)20(24)23-13-14-8-6-5-7-9-14/h5-9,15H,4,10-13,22H2,1-3H3,(H,23,24)
• InChIKey: MRKDFMSHYBYVPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-benzyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-benzyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-Amino-N-benzyl-6-tert-pentyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide

登记号

• MDL号: MFCD03422663
• PubChem SID: 160989920
• PubChem CID: 17370758

理论计算性质

• Acid pKa: 15.804341
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.887462
• LogD (pH = 7.4): 5.8874636
• Log P: 5.8874636
• 摩尔折射率: 105.8064 cm^3
• 极化性: 40.069084 Å^3
• 极化表面积: 55.12 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