4-(3-hydroxy-3-methylbutyl)-N-(3,3,3-trifluoropropyl)benzamide

• ChemBase编号: 475656
• 分子式: C15H20F3NO2
• 平均质量: 303.3200096
• 单一同位素质量: 303.14461355
• SMILES: C(CCNC(=O)c1ccc(cc1)CCC(O)(C)C)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCC(F)(F)F
• InChI: InChI=1S/C15H20F3NO2/c1-14(2,21)8-7-11-3-5-12(6-4-11)13(20)19-10-9-15(16,17)18/h3-6,21H,7-10H2,1-2H3,(H,19,20)
• InChIKey: YKTUWFXJZWCZIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-(3,3,3-trifluoropropyl)benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-(3,3,3-trifluoropropyl)benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-(3,3,3-trifluoropropyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.97989
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4931135
• LogD (pH = 7.4): 2.4931138
• Log P: 2.4931138
• 摩尔折射率: 75.1639 cm^3
• 极化性: 27.723335 Å^3
• 极化表面积: 49.33 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: 2
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.46
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7