2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 331119
• 分子式: C25H25F3N2O2
• 平均质量: 442.4734096
• 单一同位素质量: 442.18681271
• SMILES: C(c1ccc(CNC(=O)COc2c(cc(cc2)c2ccccc2)CN(C)C)cc1)(F)(F)F
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NCc1ccc(cc1)C(F)(F)F)c1ccccc1)C
• InChI: InChI=1S/C25H25F3N2O2/c1-30(2)16-21-14-20(19-6-4-3-5-7-19)10-13-23(21)32-17-24(31)29-15-18-8-11-22(12-9-18)25(26,27)28/h3-14H,15-17H2,1-2H3,(H,29,31)
• InChIKey: OGJFDNHCWIYUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-({3-[(dimethylamino)methyl]-4-biphenylyl}oxy)-N-[4-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.974711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2647905
• LogD (pH = 7.4): 4.0389233
• Log P: 4.901235
• 摩尔折射率: 119.5899 cm^3
• 极化性: 46.21172 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.3
• LOG S: -5.55
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7