N-[2-(3-chlorophenyl)ethyl]-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}acetamide

• ChemBase编号: 441944
• 分子式: C25H27ClN2O2
• 平均质量: 422.94708
• 单一同位素质量: 422.17610579
• SMILES: c1(cc(ccc1OCC(=O)NCCc1cc(Cl)ccc1)c1ccccc1)CN(C)C
• Canonical SMILES: O=C(COc1ccc(cc1CN(C)C)c1ccccc1)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C25H27ClN2O2/c1-28(2)17-22-16-21(20-8-4-3-5-9-20)11-12-24(22)30-18-25(29)27-14-13-19-7-6-10-23(26)15-19/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,27,29)
• InChIKey: CKLXCDFJOZDVCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.705507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2796474
• LogD (pH = 7.4): 4.0537815
• Log P: 4.9160924
• 摩尔折射率: 123.176 cm^3
• 极化性: 49.05884 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: 5.35
• LOG S: -5.33
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8