2-chloro-N-[(4-ethylphenyl)(thiophen-2-yl)methyl]acetamide

• ChemBase编号: 260577
• 分子式: C15H16ClNOS
• 平均质量: 293.81164
• 单一同位素质量: 293.06411282
• SMILES: c1(C(NC(=O)CCl)c2ccc(cc2)CC)sccc1
• Canonical SMILES: ClCC(=O)NC(c1cccs1)c1ccc(cc1)CC
• InChI: InChI=1S/C15H16ClNOS/c1-2-11-5-7-12(8-6-11)15(17-14(18)10-16)13-4-3-9-19-13/h3-9,15H,2,10H2,1H3,(H,17,18)
• InChIKey: BWTPPNHZBWQELV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(4-ethylphenyl)(thiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-chloro-N-[(4-ethylphenyl)(thiophen-2-yl)methyl]acetamide
• 别名: 2-chloro-N-[(4-ethylphenyl)(thiophen-2-yl)methyl]acetamide

登记号

• MDL号: MFCD18838632
• PubChem SID: 164316487
• PubChem CID: 54592466

理论计算性质

• Acid pKa: 10.631815
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.1103134
• LogD (pH = 7.4): 4.1100907
• Log P: 4.1103163
• 摩尔折射率: 79.5433 cm^3
• 极化性: 30.730104 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.585

产品相关信息

• 纯度: 95%