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

• ChemBase编号: 774177
• 分子式: C19H15N3O4
• 平均质量: 349.3401
• 单一同位素质量: 349.10625598
• SMILES: c1(c(c(c(nc1N)c1ccc(OCC(=O)O)cc1)C)c1cocc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cocc1)C)c1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C19H15N3O4/c1-11-17(13-6-7-25-9-13)15(8-20)19(21)22-18(11)12-2-4-14(5-3-12)26-10-16(23)24/h2-7,9H,10H2,1H3,(H2,21,22)(H,23,24)
• InChIKey: NCZYEHKMULQYJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5966384
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0232873
• LogD (pH = 7.4): -0.34861204
• Log P: 2.6346028
• 摩尔折射率: 94.6394 cm^3
• 极化性: 37.797783 Å^3
• 极化表面积: 122.37 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: 2
• Log P: 3.27
• LOG S: -4.41
• 极化表面积: 122.37 Å^2
• 可自由旋转的化学键: 5