2-{4-[6-amino-5-cyano-4-(4-hydroxy-3-methylphenyl)pyridin-2-yl]phenoxy}acetic acid

• ChemBase编号: 677077
• 分子式: C21H17N3O4
• 平均质量: 375.37738
• 单一同位素质量: 375.12190604
• SMILES: c1(c(cc(nc1N)c1ccc(OCC(=O)O)cc1)c1cc(c(cc1)O)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)C)O)c1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C21H17N3O4/c1-12-8-14(4-7-19(12)25)16-9-18(24-21(23)17(16)10-22)13-2-5-15(6-3-13)28-11-20(26)27/h2-9,25H,11H2,1H3,(H2,23,24)(H,26,27)
• InChIKey: AGCVMXYNTZIYKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-amino-5-cyano-4-(4-hydroxy-3-methylphenyl)pyridin-2-yl]phenoxy}acetic acid
• IUPAC传统名: 4-[6-amino-5-cyano-4-(4-hydroxy-3-methylphenyl)pyridin-2-yl]phenoxyacetic acid
• 别名: {4-[6-amino-5-cyano-4-(4-hydroxy-3-methylphenyl)pyridin-2-yl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.753649
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.6825129
• LogD (pH = 7.4): 0.23480812
• Log P: 3.0583465
• 摩尔折射率: 104.1069 cm^3
• 极化性: 41.536175 Å^3
• 极化表面积: 129.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.33
• LOG S: -4.07
• 极化表面积: 129.46 Å^2
• 可自由旋转的化学键: 5