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

• ChemBase编号: 243081
• 分子式: C14H13N3O4S
• 平均质量: 319.33572
• 单一同位素质量: 319.06267691
• SMILES: C1(=C(NC(=C(C1c1occc1)C#N)SCC(=O)O)C)C(=O)N
• Canonical SMILES: N#CC1=C(SCC(=O)O)NC(=C(C1c1ccco1)C(=O)N)C
• InChI: InChI=1S/C14H13N3O4S/c1-7-11(13(16)20)12(9-3-2-4-21-9)8(5-15)14(17-7)22-6-10(18)19/h2-4,12,17H,6H2,1H3,(H2,16,20)(H,18,19)
• InChIKey: AJWKBKOLUAZECZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06373472
• PubChem SID: 164298991
• PubChem CID: 4961691

理论计算性质

• Acid pKa: 2.859814
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8265254
• LogD (pH = 7.4): -3.7018435
• Log P: -0.46614102
• 摩尔折射率: 91.0408 cm^3
• 极化性: 30.29551 Å^3
• 极化表面积: 129.35 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): 0.135

产品相关信息

• 纯度: 95%