2-chloro-N-{[2-(cyclopentyloxy)phenyl]methyl}acetamide

• ChemBase编号: 260627
• 分子式: C14H18ClNO2
• 平均质量: 267.75122
• 单一同位素质量: 267.1026065
• SMILES: c1(c(CNC(=O)CCl)cccc1)OC1CCCC1
• Canonical SMILES: ClCC(=O)NCc1ccccc1OC1CCCC1
• InChI: InChI=1S/C14H18ClNO2/c15-9-14(17)16-10-11-5-1-4-8-13(11)18-12-6-2-3-7-12/h1,4-5,8,12H,2-3,6-7,9-10H2,(H,16,17)
• InChIKey: YYGPGWMHRCJSDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[2-(cyclopentyloxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-chloro-N-{[2-(cyclopentyloxy)phenyl]methyl}acetamide
• 别名: 2-chloro-N-{[2-(cyclopentyloxy)phenyl]methyl}acetamide

登记号

• MDL号: MFCD17976958
• PubChem SID: 164316537
• PubChem CID: 50988899

理论计算性质

• Acid pKa: 13.0686455
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6522353
• LogD (pH = 7.4): 2.6522346
• Log P: 2.6522353
• 摩尔折射率: 71.6048 cm^3
• 极化性: 28.043036 Å^3
• 极化表面积: 38.33 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): 2.954

产品相关信息

• 纯度: 95%