N-[(5-fluoro-2-methylphenyl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 628765
• 分子式: C15H20FNO2
• 平均质量: 265.3232032
• 单一同位素质量: 265.14780711
• SMILES: C1(C(=O)NCc2c(ccc(c2)F)C)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C15H20FNO2/c1-11-4-5-13(16)8-12(11)9-17-14(18)15(10-19-2)6-3-7-15/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,17,18)
• InChIKey: XMLCFDSFCPAVJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-(5-fluoro-2-methylbenzyl)-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.799845
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7167187
• LogD (pH = 7.4): 2.7167187
• Log P: 2.7167187
• 摩尔折射率: 72.2599 cm^3
• 极化性: 27.665684 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: 1.83
• LOG S: -2.7
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5