2-(2-chloroacetamido)-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 230951
• 分子式: C17H16Cl2N2O2S
• 平均质量: 383.29214
• 单一同位素质量: 382.03095412
• SMILES: c1(c(sc2c1CCCC2)NC(=O)CCl)C(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(cc1)Cl)CCCC2
• InChI: InChI=1S/C17H16Cl2N2O2S/c18-9-14(22)21-17-15(12-3-1-2-4-13(12)24-17)16(23)20-11-7-5-10(19)6-8-11/h5-8H,1-4,9H2,(H,20,23)(H,21,22)
• InChIKey: FBYLJHWXOTWIHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloroacetamido)-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-(2-chloroacetamido)-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-(2-Chloro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid (4-chloro-phenyl)-amide

登记号

• MDL号: MFCD01176778
• PubChem SID: 164286861
• PubChem CID: 2063826

理论计算性质

• Acid pKa: 10.076346
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.97535
• LogD (pH = 7.4): 4.9744925
• Log P: 4.975361
• 摩尔折射率: 99.6985 cm^3
• 极化性: 36.750664 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.194

产品相关信息

• 纯度: 95%