2-chloro-N-[4,5-dimethyl-3-(4-methylbenzoyl)thiophen-2-yl]acetamide

• ChemBase编号: 30138
• 分子式: C16H16ClNO2S
• 平均质量: 321.82174
• 单一同位素质量: 321.05902744
• SMILES: c1(c(sc(c1C)C)NC(=O)CCl)C(=O)c1ccc(cc1)C
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)c1ccc(cc1)C)C)C
• InChI: InChI=1S/C16H16ClNO2S/c1-9-4-6-12(7-5-9)15(20)14-10(2)11(3)21-16(14)18-13(19)8-17/h4-7H,8H2,1-3H3,(H,18,19)
• InChIKey: IKIHLQBYSFTKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[4,5-dimethyl-3-(4-methylbenzoyl)thiophen-2-yl]acetamide
• IUPAC传统名: 2-chloro-N-[4,5-dimethyl-3-(4-methylbenzoyl)thiophen-2-yl]acetamide
• 别名: 2-Chloro-N-[4,5-dimethyl-3-(4-methyl-benzoyl)-thiophen-2-yl]-acetamide

登记号

• MDL号: MFCD08690169
• PubChem SID: 160993445
• PubChem CID: 18524458

理论计算性质

• Acid pKa: 10.2538395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.476787
• LogD (pH = 7.4): 5.4762173
• Log P: 5.4767947
• 摩尔折射率: 87.6541 cm^3
• 极化性: 32.657673 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

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false