2-{2-[(dimethylamino)methyl]-4-(pyrazin-2-yl)phenoxy}-N-(2-methoxy-5-phenylphenyl)acetamide

• ChemBase编号: 653322
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: c1(cc(c2nccnc2)ccc1OCC(=O)Nc1cc(ccc1OC)c1ccccc1)CN(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)COc1ccc(cc1CN(C)C)c1nccnc1)c1ccccc1
• InChI: InChI=1S/C28H28N4O3/c1-32(2)18-23-15-22(25-17-29-13-14-30-25)10-11-26(23)35-19-28(33)31-24-16-21(9-12-27(24)34-3)20-7-5-4-6-8-20/h4-17H,18-19H2,1-3H3,(H,31,33)
• InChIKey: MCTGPQJUXHYVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]-4-(pyrazin-2-yl)phenoxy}-N-(2-methoxy-5-phenylphenyl)acetamide
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]-4-(pyrazin-2-yl)phenoxy}-N-(2-methoxy-5-phenylphenyl)acetamide
• 别名: 2-[2-[(dimethylamino)methyl]-4-(2-pyrazinyl)phenoxy]-N-(4-methoxy-3-biphenylyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.548722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2139678
• LogD (pH = 7.4): 2.9849143
• Log P: 3.7565415
• 摩尔折射率: 137.4756 cm^3
• 极化性: 55.211853 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.97
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7