2-(4-fluorophenoxy)-N-methyl-N-[1-(thiophen-2-yl)ethyl]acetamide

• ChemBase编号: 818906
• 分子式: C15H16FNO2S
• 平均质量: 293.3564432
• 单一同位素质量: 293.08857798
• SMILES: N(C(=O)COc1ccc(F)cc1)(C(c1sccc1)C)C
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N(C(c1cccs1)C)C
• InChI: InChI=1S/C15H16FNO2S/c1-11(14-4-3-9-20-14)17(2)15(18)10-19-13-7-5-12(16)6-8-13/h3-9,11H,10H2,1-2H3
• InChIKey: YQFFTPXHPINHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-N-methyl-N-[1-(thiophen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-fluorophenoxy)-N-methyl-N-[1-(thiophen-2-yl)ethyl]acetamide
• 别名: 2-(4-fluorophenoxy)-N-methyl-N-[1-(2-thienyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.538357
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1305988
• LogD (pH = 7.4): 3.1305988
• Log P: 3.1305988
• 摩尔折射率: 76.3591 cm^3
• 极化性: 29.360674 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.55
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5