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

• ChemBase编号: 26577
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: CCC(C1CCc2c(C1)sc(c2C(=O)Nc1cccc(c1)OC)N)(C)C
• InChI: InChI=1S/C21H28N2O2S/c1-5-21(2,3)13-9-10-16-17(11-13)26-19(22)18(16)20(24)23-14-7-6-8-15(12-14)25-4/h6-8,12-13H,5,9-11,22H2,1-4H3,(H,23,24)
• InChIKey: YHBIABXWMLATQH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03422618
• PubChem SID: 160989884
• PubChem CID: 25218949

理论计算性质

• Acid pKa: 11.420357
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.0228844
• LogD (pH = 7.4): 6.022848
• Log P: 6.0228877
• 摩尔折射率: 109.2154 cm^3
• 极化性: 40.93349 Å^3
• 极化表面积: 64.35 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