2-{2-[6-amino-5-cyano-4-(3-ethenylphenyl)pyridin-2-yl]phenoxy}acetamide

• ChemBase编号: 501534
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: c1(c(cc(nc1N)c1c(OCC(=O)N)cccc1)c1cc(C=C)ccc1)C#N
• Canonical SMILES: C=Cc1cccc(c1)c1cc(nc(c1C#N)N)c1ccccc1OCC(=O)N
• InChI: InChI=1S/C22H18N4O2/c1-2-14-6-5-7-15(10-14)17-11-19(26-22(25)18(17)12-23)16-8-3-4-9-20(16)28-13-21(24)27/h2-11H,1,13H2,(H2,24,27)(H2,25,26)
• InChIKey: SMNLSAFHEGEUKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[6-amino-5-cyano-4-(3-ethenylphenyl)pyridin-2-yl]phenoxy}acetamide
• IUPAC传统名: 2-{2-[6-amino-5-cyano-4-(3-ethenylphenyl)pyridin-2-yl]phenoxy}acetamide
• 别名: 2-{2-[6-amino-5-cyano-4-(3-vinylphenyl)pyridin-2-yl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.699444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3073175
• LogD (pH = 7.4): 3.3075705
• Log P: 3.3075738
• 摩尔折射率: 108.5933 cm^3
• 极化性: 43.448944 Å^3
• 极化表面积: 115.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -5.07
• 极化表面积: 115.02 Å^2
• 可自由旋转的化学键: 6