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

• ChemBase编号: 524842
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)Nc1cc(ccc1OC)c1ccccc1)CN(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)COc1ccc(cc1CN(C)C)c1ncccn1)c1ccccc1
• InChI: InChI=1S/C28H28N4O3/c1-32(2)18-23-16-22(28-29-14-7-15-30-28)11-12-25(23)35-19-27(33)31-24-17-21(10-13-26(24)34-3)20-8-5-4-6-9-20/h4-17H,18-19H2,1-3H3,(H,31,33)
• InChIKey: YDNBEWUSMGZTSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.548702
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1095238
• LogD (pH = 7.4): 3.8875265
• Log P: 4.609165
• 摩尔折射率: 149.1006 cm^3
• 极化性: 54.516434 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: -5.11
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7