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

• ChemBase编号: 422488
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: c1(cc(ccc1OCC(=O)NCCc1cc(c(cc1)OC)OC)c1ccccc1)CN(C)C
• Canonical SMILES: COc1cc(CCNC(=O)COc2ccc(cc2CN(C)C)c2ccccc2)ccc1OC
• InChI: InChI=1S/C27H32N2O4/c1-29(2)18-23-17-22(21-8-6-5-7-9-21)11-13-24(23)33-19-27(30)28-15-14-20-10-12-25(31-3)26(16-20)32-4/h5-13,16-17H,14-15,18-19H2,1-4H3,(H,28,30)
• InChIKey: UFDNVHFLQKUQDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3602601
• LogD (pH = 7.4): 3.1343944
• Log P: 3.9967053
• 摩尔折射率: 131.2976 cm^3
• 极化性: 52.227898 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.38
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8