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

• ChemBase编号: 514503
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: c1(cc(ccc1OCC(=O)NCc1ccc(cc1)OC)c1ccccc1)CN(C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)COc1ccc(cc1CN(C)C)c1ccccc1
• InChI: InChI=1S/C25H28N2O3/c1-27(2)17-22-15-21(20-7-5-4-6-8-20)11-14-24(22)30-18-25(28)26-16-19-9-12-23(29-3)13-10-19/h4-15H,16-18H2,1-3H3,(H,26,28)
• InChIKey: WJFHSOIPIPBHLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.332351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2292703
• LogD (pH = 7.4): 3.0034046
• Log P: 3.8657153
• 摩尔折射率: 120.0794 cm^3
• 极化性: 47.88828 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.34
• LOG S: -3.93
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7