2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase编号: 575397
• 分子式: C25H27FN2O2
• 平均质量: 406.4924832
• 单一同位素质量: 406.20565633
• SMILES: c1(cc(ccc1OCC(=O)NCCc1ccc(F)cc1)c1ccccc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NCCc1ccc(cc1)F)c1ccccc1)C
• InChI: InChI=1S/C25H27FN2O2/c1-28(2)17-22-16-21(20-6-4-3-5-7-20)10-13-24(22)30-18-25(29)27-15-14-19-8-11-23(26)12-9-19/h3-13,16H,14-15,17-18H2,1-2H3,(H,27,29)
• InChIKey: MPDSPSWRDJUSLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.72159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8183047
• LogD (pH = 7.4): 3.592439
• Log P: 4.4547496
• 摩尔折射率: 118.5876 cm^3
• 极化性: 46.833168 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: 4.78
• LOG S: -4.95
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8