N-[3-(4-tert-butylbenzoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloroacetamide

• ChemBase编号: 240595
• 分子式: C22H26ClNO2S
• 平均质量: 403.96534
• 单一同位素质量: 403.13727776
• SMILES: c1(c(sc2c1CCC(C2)C)NC(=O)CCl)C(=O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)c1ccc(cc1)C(C)(C)C)CCC(C2)C
• InChI: InChI=1S/C22H26ClNO2S/c1-13-5-10-16-17(11-13)27-21(24-18(25)12-23)19(16)20(26)14-6-8-15(9-7-14)22(2,3)4/h6-9,13H,5,10-12H2,1-4H3,(H,24,25)
• InChIKey: HVLZPJWVPMKJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-tert-butylbenzoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloroacetamide
• IUPAC传统名: N-[3-(4-tert-butylbenzoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloroacetamide
• 别名: N-[3-(4-tert-Butyl-benzoyl)-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl]-2-chloro-acetamide

登记号

• MDL号: MFCD06362473
• PubChem SID: 164296505
• PubChem CID: 4868406

理论计算性质

• Acid pKa: 10.238128
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 7.2208524
• LogD (pH = 7.4): 7.2202616
• Log P: 7.22086
• 摩尔折射率: 113.1502 cm^3
• 极化性: 42.954117 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 7.416

产品相关信息

• 纯度: 95%