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

• ChemBase编号: 26558
• 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(C)(C)C)N)C(=O)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NC(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C20H26N2OS/c1-12-6-5-7-14(10-12)22-19(23)17-15-9-8-13(20(2,3)4)11-16(15)24-18(17)21/h5-7,10,13H,8-9,11,21H2,1-4H3,(H,22,23)
• InChIKey: CIGOGWCBUXBRCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-amino-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-Amino-6-tert-butyl-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

登记号

• MDL号: MFCD03017402
• PubChem SID: 160989865
• PubChem CID: 2916976

理论计算性质

• Acid pKa: 12.113165
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.24941
• LogD (pH = 7.4): 6.2494035
• Log P: 6.2494116
• 摩尔折射率: 103.1924 cm^3
• 极化性: 38.338406 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: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false