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

• ChemBase编号: 26740
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
• InChI: InChI=1S/C21H28N2O3S/c1-21(2,3)12-6-8-14-17(10-12)27-19(22)18(14)20(24)23-15-9-7-13(25-4)11-16(15)26-5/h7,9,11-12H,6,8,10,22H2,1-5H3,(H,23,24)
• InChIKey: RGMCWRNFVPOZOU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03422638
• PubChem SID: 160990047
• PubChem CID: 4494510

理论计算性质

• Acid pKa: 10.818743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.42064
• LogD (pH = 7.4): 5.4204903
• Log P: 5.4206476
• 摩尔折射率: 111.0776 cm^3
• 极化性: 41.620327 Å^3
• 极化表面积: 73.58 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