N-[(2-chloro-6-fluorophenyl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 437682
• 分子式: C14H17ClFNO2
• 平均质量: 285.7416832
• 单一同位素质量: 285.09318469
• SMILES: c1(CNC(=O)C2(COC)CCC2)c(F)cccc1Cl
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C14H17ClFNO2/c1-19-9-14(6-3-7-14)13(18)17-8-10-11(15)4-2-5-12(10)16/h2,4-5H,3,6-9H2,1H3,(H,17,18)
• InChIKey: DSGVTRKGQOKDRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.852694
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.807342
• LogD (pH = 7.4): 2.8073418
• Log P: 2.807342
• 摩尔折射率: 72.0235 cm^3
• 极化性: 27.832146 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.59
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5