N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 638788
• 分子式: C20H24FNO3
• 平均质量: 345.4078632
• 单一同位素质量: 345.17402185
• SMILES: C(=O)(NC(c1ccc(cc1)F)CO)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H24FNO3/c1-20(2,25)12-11-14-3-5-16(6-4-14)19(24)22-18(13-23)15-7-9-17(21)10-8-15/h3-10,18,23,25H,11-13H2,1-2H3,(H,22,24)
• InChIKey: NKNFTDVNLMPHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.707675
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.947434
• LogD (pH = 7.4): 2.947434
• Log P: 2.9474342
• 摩尔折射率: 96.0535 cm^3
• 极化性: 36.466026 Å^3
• 极化表面积: 69.56 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: 3
• Log P: 2.84
• LOG S: -4.14
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7