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

• ChemBase编号: 247560
• 分子式: C16H16N2O5S
• 平均质量: 348.37364
• 单一同位素质量: 348.07799262
• SMILES: C1(=C(NC(=C(C1c1occc1)C#N)SCC(=O)O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=C(C1c1ccco1)C#N)SCC(=O)O
• InChI: InChI=1S/C16H16N2O5S/c1-3-22-16(21)13-9(2)18-15(24-8-12(19)20)10(7-17)14(13)11-5-4-6-23-11/h4-6,14,18H,3,8H2,1-2H3,(H,19,20)
• InChIKey: HXVJPUQNFSHKIF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00716582
• PubChem SID: 164303470
• PubChem CID: 4962039

理论计算性质

• Acid pKa: 2.6718235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4184655
• LogD (pH = 7.4): -2.170009
• Log P: 1.3329142
• 摩尔折射率: 98.7363 cm^3
• 极化性: 33.527924 Å^3
• 极化表面积: 112.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.85

产品相关信息

• 纯度: 95%