N-[2-(2-chlorophenyl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 635382
• 分子式: C15H20ClNO2
• 平均质量: 281.7778
• 单一同位素质量: 281.11825657
• SMILES: C1(C(=O)NCCc2c(Cl)cccc2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C15H20ClNO2/c1-19-11-15(8-4-9-15)14(18)17-10-7-12-5-2-3-6-13(12)16/h2-3,5-6H,4,7-11H2,1H3,(H,17,18)
• InChIKey: TVGGXYPRXLFDRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[2-(2-chlorophenyl)ethyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.939048
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9533012
• LogD (pH = 7.4): 2.9533012
• Log P: 2.9533012
• 摩尔折射率: 76.5621 cm^3
• 极化性: 29.943668 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.22
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6