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

• ChemBase编号: 414702
• 分子式: C20H15N3O4
• 平均质量: 361.3508
• 单一同位素质量: 361.10625598
• SMILES: c1(c(cc(nc1N)c1ccc(OCC(=O)O)cc1)c1cc(O)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)O)c1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C20H15N3O4/c21-10-17-16(13-2-1-3-14(24)8-13)9-18(23-20(17)22)12-4-6-15(7-5-12)27-11-19(25)26/h1-9,24H,11H2,(H2,22,23)(H,25,26)
• InChIKey: YLWIVVYKWUYUSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6994855
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.1666608
• LogD (pH = 7.4): -0.2772426
• Log P: 2.6541426
• 摩尔折射率: 99.0657 cm^3
• 极化性: 39.773083 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: 2.9
• LOG S: -3.6
• 极化表面积: 129.46 Å^2
• 可自由旋转的化学键: 5