2-chloro-N-[cyclopentyl(4-fluorophenyl)methyl]acetamide

• ChemBase编号: 260673
• 分子式: C14H17ClFNO
• 平均质量: 269.7422832
• 单一同位素质量: 269.09827007
• SMILES: N(C(c1ccc(cc1)F)C1CCCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(c1ccc(cc1)F)C1CCCC1
• InChI: InChI=1S/C14H17ClFNO/c15-9-13(18)17-14(10-3-1-2-4-10)11-5-7-12(16)8-6-11/h5-8,10,14H,1-4,9H2,(H,17,18)
• InChIKey: BROLIEPIVUUNFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[cyclopentyl(4-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-chloro-N-[cyclopentyl(4-fluorophenyl)methyl]acetamide
• 别名: 2-chloro-N-[cyclopentyl(4-fluorophenyl)methyl]acetamide

登记号

• MDL号: MFCD18483138
• PubChem SID: 164316583
• PubChem CID: 54592493

理论计算性质

• Acid pKa: 11.116736
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3273873
• LogD (pH = 7.4): 3.3273144
• Log P: 3.3273883
• 摩尔折射率: 69.759 cm^3
• 极化性: 27.048264 Å^3
• 极化表面积: 29.1 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): 3.577

产品相关信息

• 纯度: 95%