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

• ChemBase编号: 523679
• 分子式: C20H24FNO3
• 平均质量: 345.4078632
• 单一同位素质量: 345.17402185
• SMILES: C(=O)(NCC(c1ccc(cc1)F)O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Fc1ccc(cc1)C(CNC(=O)c1cccc(c1)CCC(O)(C)C)O
• InChI: InChI=1S/C20H24FNO3/c1-20(2,25)11-10-14-4-3-5-16(12-14)19(24)22-13-18(23)15-6-8-17(21)9-7-15/h3-9,12,18,23,25H,10-11,13H2,1-2H3,(H,22,24)
• InChIKey: AVZDCXMKQAUQBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997468
• 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: 36.46461 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: 2.44
• LOG S: -3.8
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7