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

• ChemBase编号: 26541
• 分子式: C20H26N2OS
• 平均质量: 342.49824
• 单一同位素质量: 342.17658446
• SMILES: c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)Nc1ccccc1
• Canonical SMILES: CCC(C1CCc2c(C1)sc(c2C(=O)Nc1ccccc1)N)(C)C
• InChI: InChI=1S/C20H26N2OS/c1-4-20(2,3)13-10-11-15-16(12-13)24-18(21)17(15)19(23)22-14-8-6-5-7-9-14/h5-9,13H,4,10-12,21H2,1-3H3,(H,22,23)
• InChIKey: OVSLLNQOOQSFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2-methylbutan-2-yl)-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-amino-6-(2-methylbutan-2-yl)-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-Amino-6-(1,1-dimethylpropyl)-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

登记号

• MDL号: MFCD03422593
• PubChem SID: 160989848
• PubChem CID: 17370940

理论计算性质

• Acid pKa: 11.84315
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.1805573
• LogD (pH = 7.4): 6.180544
• Log P: 6.1805587
• 摩尔折射率: 102.7522 cm^3
• 极化性: 38.41605 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