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

• ChemBase编号: 355078
• 分子式: C24H25FN2O2
• 平均质量: 392.4659032
• 单一同位素质量: 392.19000627
• SMILES: c1(cc(ccc1OCC(=O)NCc1ccc(F)cc1)c1ccccc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NCc1ccc(cc1)F)c1ccccc1)C
• InChI: InChI=1S/C24H25FN2O2/c1-27(2)16-21-14-20(19-6-4-3-5-7-19)10-13-23(21)29-17-24(28)26-15-18-8-11-22(25)12-9-18/h3-14H,15-17H2,1-2H3,(H,26,28)
• InChIKey: QWELTVDHLRUBET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.794216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5296435
• LogD (pH = 7.4): 3.3037777
• Log P: 4.1660886
• 摩尔折射率: 113.8326 cm^3
• 极化性: 44.985886 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.56
• LOG S: -4.43
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7