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

• ChemBase编号: 26559
• 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)Nc1cc(ccc1)C
• Canonical SMILES: CCC(C1CCc2c(C1)sc(c2C(=O)Nc1cccc(c1)C)N)(C)C
• InChI: InChI=1S/C21H28N2OS/c1-5-21(3,4)14-9-10-16-17(12-14)25-19(22)18(16)20(24)23-15-8-6-7-13(2)11-15/h6-8,11,14H,5,9-10,12,22H2,1-4H3,(H,23,24)
• InChIKey: MRNDKZUKHRLEKU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03422608
• PubChem SID: 160989866
• PubChem CID: 17371645

理论计算性质

• Acid pKa: 12.11316
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.693979
• LogD (pH = 7.4): 6.693972
• Log P: 6.69398
• 摩尔折射率: 107.7934 cm^3
• 极化性: 40.18102 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 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