2-amino-6-(2-methylbutan-2-yl)-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 26619
• 分子式: C22H30N2OS
• 平均质量: 370.5514
• 单一同位素质量: 370.20788459
• SMILES: c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: CCC(C1CCc2c(C1)sc(c2C(=O)NCc1ccc(cc1)C)N)(C)C
• InChI: InChI=1S/C22H30N2OS/c1-5-22(3,4)16-10-11-17-18(12-16)26-20(23)19(17)21(25)24-13-15-8-6-14(2)7-9-15/h6-9,16H,5,10-13,23H2,1-4H3,(H,24,25)
• InChIKey: UPUIMRSQSHXYJT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03422669
• PubChem SID: 160989926
• PubChem CID: 17379251

理论计算性质

• Acid pKa: 15.8203945
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.400883
• LogD (pH = 7.4): 6.400885
• Log P: 6.400885
• 摩尔折射率: 110.8476 cm^3
• 极化性: 41.83389 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