N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 833658
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCCC2=CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCCC1=CCCCC1
• InChI: InChI=1S/C16H20N4O2S/c21-15(17-9-8-12-4-2-1-3-5-12)14-7-6-13(22-14)10-23-16-18-11-19-20-16/h4,6-7,11H,1-3,5,8-10H2,(H,17,21)(H,18,19,20)
• InChIKey: FOFCPSZSKLJGEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.834154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8011056
• LogD (pH = 7.4): 1.7873819
• Log P: 1.8014618
• 摩尔折射率: 93.7935 cm^3
• 极化性: 34.26488 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.28
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7