4-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}benzamide

• ChemBase编号: 359928
• 分子式: C21H24F3NO2
• 平均质量: 379.4159696
• 单一同位素质量: 379.17591367
• SMILES: C(c1ccc(CN(C(=O)c2ccc(cc2)CCC(O)(C)C)C)cc1)(F)(F)F
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H24F3NO2/c1-20(2,27)13-12-15-4-8-17(9-5-15)19(26)25(3)14-16-6-10-18(11-7-16)21(22,23)24/h4-11,27H,12-14H2,1-3H3
• InChIKey: SZXOQDCBGNPACG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[4-(trifluoromethyl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5365915
• LogD (pH = 7.4): 4.5365915
• Log P: 4.5365915
• 摩尔折射率: 100.745 cm^3
• 极化性: 37.173454 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 3.14
• LOG S: -4.65
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7