N-ethyl-N-[2-(4-fluorophenoxy)ethyl]-4-(hydroxymethyl)benzamide

• ChemBase编号: 516306
• 分子式: C18H20FNO3
• 平均质量: 317.3547032
• 单一同位素质量: 317.14272173
• SMILES: C(=O)(c1ccc(cc1)CO)N(CCOc1ccc(F)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)CO)CCOc1ccc(cc1)F
• InChI: InChI=1S/C18H20FNO3/c1-2-20(11-12-23-17-9-7-16(19)8-10-17)18(22)15-5-3-14(13-21)4-6-15/h3-10,21H,2,11-13H2,1H3
• InChIKey: PRNHIBZFEJYXKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(4-fluorophenoxy)ethyl]-4-(hydroxymethyl)benzamide
• IUPAC传统名: N-ethyl-N-[2-(4-fluorophenoxy)ethyl]-4-(hydroxymethyl)benzamide
• 别名: N-ethyl-N-[2-(4-fluorophenoxy)ethyl]-4-(hydroxymethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.891339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6474478
• LogD (pH = 7.4): 2.647448
• Log P: 2.647448
• 摩尔折射率: 87.2629 cm^3
• 极化性: 32.92306 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.77
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7