N-[1-(furan-2-yl)ethyl]-N-methyl-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase编号: 506024
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: n1c([nH]nc1C)SCC(=O)N(C(c1occc1)C)C
• Canonical SMILES: O=C(N(C(c1ccco1)C)C)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C12H16N4O2S/c1-8(10-5-4-6-18-10)16(3)11(17)7-19-12-13-9(2)14-15-12/h4-6,8H,7H2,1-3H3,(H,13,14,15)
• InChIKey: OSCBAJHKYAPIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-N-methyl-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-N-methyl-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[1-(2-furyl)ethyl]-N-methyl-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.308697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.545489
• LogD (pH = 7.4): 1.497128
• Log P: 1.5461569
• 摩尔折射率: 75.0462 cm^3
• 极化性: 28.013304 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.37
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5