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

• ChemBase编号: 26582
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C20H26N2O2S/c1-20(2,3)12-9-10-13-16(11-12)25-18(21)17(13)19(23)22-14-7-5-6-8-15(14)24-4/h5-8,12H,9-11,21H2,1-4H3,(H,22,23)
• InChIKey: MRGLRACKDOIYEM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03422620
• PubChem SID: 160989889
• PubChem CID: 17380383

理论计算性质

• Acid pKa: 10.99745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.578315
• LogD (pH = 7.4): 5.5782146
• Log P: 5.578319
• 摩尔折射率: 104.6144 cm^3
• 极化性: 39.09434 Å^3
• 极化表面积: 64.35 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