2-chloro-N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]acetamide

• ChemBase编号: 86508
• 分子式: C15H13Cl2NO2S
• 平均质量: 342.24022
• 单一同位素质量: 341.00440502
• SMILES: s1c(c(c(c1C)C)C(=O)c1ccc(cc1)Cl)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)c1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C15H13Cl2NO2S/c1-8-9(2)21-15(18-12(19)7-16)13(8)14(20)10-3-5-11(17)6-4-10/h3-6H,7H2,1-2H3,(H,18,19)
• InChIKey: SLIAPOPSOWGOSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]acetamide
• IUPAC传统名: 2-chloro-N-[3-(4-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]acetamide
• 别名: N1-[3-(4-chlorobenzoyl)-4,5-dimethyl-2-thienyl]-2-chloroacetamide

登记号

• MDL号: MFCD00177534
• PubChem SID: 162073624
• PubChem CID: 737235

理论计算性质

• Acid pKa: 10.253708
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.5674105
• LogD (pH = 7.4): 5.56684
• Log P: 5.5674176
• 摩尔折射率: 87.4177 cm^3
• 极化性: 32.819283 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false