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

• ChemBase编号: 789764
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(C(=O)NC(CCc2occc2)C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CC(NC(=O)c1ccc(o1)CSc1nnc[nH]1)CCc1ccco1
• InChI: InChI=1S/C16H18N4O3S/c1-11(4-5-12-3-2-8-22-12)19-15(21)14-7-6-13(23-14)9-24-16-17-10-18-20-16/h2-3,6-8,10-11H,4-5,9H2,1H3,(H,19,21)(H,17,18,20)
• InChIKey: SQIXOYXGSKQMHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.834155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5044041
• LogD (pH = 7.4): 1.4906805
• Log P: 1.5047603
• 摩尔折射率: 93.4528 cm^3
• 极化性: 34.367718 Å^3
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.76
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 8