N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 543851
• 分子式: C20H24FNO3
• 平均质量: 345.4078632
• 单一同位素质量: 345.17402185
• SMILES: C(=O)(NC(c1cc(c(cc1)O)F)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C20H24FNO3/c1-13(16-8-9-18(23)17(21)12-16)22-19(24)15-6-4-14(5-7-15)10-11-20(2,3)25/h4-9,12-13,23,25H,10-11H2,1-3H3,(H,22,24)
• InChIKey: XUGLXRZXFZCIAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.395261
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6902304
• LogD (pH = 7.4): 3.649283
• Log P: 3.6907787
• 摩尔折射率: 96.4907 cm^3
• 极化性: 36.451084 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.14
• LOG S: -3.82
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6