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

• ChemBase编号: 543095
• 分子式: C23H25ClN4O2
• 平均质量: 424.9232
• 单一同位素质量: 424.16660374
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)NCCc1cc(Cl)ccc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NCCc1cccc(c1)Cl)c1ncccn1)C
• InChI: InChI=1S/C23H25ClN4O2/c1-28(2)15-19-14-18(23-26-10-4-11-27-23)7-8-21(19)30-16-22(29)25-12-9-17-5-3-6-20(24)13-17/h3-8,10-11,13-14H,9,12,15-16H2,1-2H3,(H,25,29)
• InChIKey: AJDODFCUOPXHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-2-{2-[(dimethylamino)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• 别名: N-[2-(3-chlorophenyl)ethyl]-2-[2-[(dimethylamino)methyl]-4-(2-pyrimidinyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.366651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1664913
• LogD (pH = 7.4): 2.944524
• Log P: 3.6661413
• 摩尔折射率: 130.1152 cm^3
• 极化性: 46.563282 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.46
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8