2-{[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl}acetic acid

• ChemBase编号: 244277
• 分子式: C15H14N2O4S
• 平均质量: 318.34766
• 单一同位素质量: 318.06742794
• SMILES: C1(=C(NC(=C(C1c1occc1)C(=O)C)C)SCC(=O)O)C#N
• Canonical SMILES: N#CC1=C(SCC(=O)O)NC(=C(C1c1ccco1)C(=O)C)C
• InChI: InChI=1S/C15H14N2O4S/c1-8-13(9(2)18)14(11-4-3-5-21-11)10(6-16)15(17-8)22-7-12(19)20/h3-5,14,17H,7H2,1-2H3,(H,19,20)
• InChIKey: JNNOYIUEUFYZNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl}acetic acid
• 别名: {[5-acetyl-3-cyano-4-(2-furyl)-6-methyl-1,4-dihydropyridin-2-yl]thio}acetic acid

登记号

• MDL号: MFCD00716508
• PubChem SID: 164300187
• PubChem CID: 4961764

理论计算性质

• Acid pKa: 2.8682299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6545497
• LogD (pH = 7.4): -2.5617948
• Log P: 0.92650443
• 摩尔折射率: 92.7697 cm^3
• 极化性: 30.96216 Å^3
• 极化表面积: 103.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.8

产品相关信息

• 纯度: 95%