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

• ChemBase编号: 486799
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: c1(cc(ccc1OCC(=O)NCCc1ccc(cc1)OC)c1ccccc1)CN(C)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)COc1ccc(cc1CN(C)C)c1ccccc1
• InChI: InChI=1S/C26H30N2O3/c1-28(2)18-23-17-22(21-7-5-4-6-8-21)11-14-25(23)31-19-26(29)27-16-15-20-9-12-24(30-3)13-10-20/h4-14,17H,15-16,18-19H2,1-3H3,(H,27,29)
• InChIKey: GWMJWUKTUJNLRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.240471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5179315
• LogD (pH = 7.4): 3.2920659
• Log P: 4.1543765
• 摩尔折射率: 124.8344 cm^3
• 极化性: 49.736706 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.56
• LOG S: -4.43
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8