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

• ChemBase编号: 318965
• 分子式: C14H16N6O3S
• 平均质量: 348.38024
• 单一同位素质量: 348.1004594
• SMILES: c1(C(=O)N(CCc2nc(on2)C)C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: Cc1onc(n1)CCN(C(=O)c1ccc(o1)CSc1nnc[nH]1)C
• InChI: InChI=1S/C14H16N6O3S/c1-9-17-12(19-23-9)5-6-20(2)13(21)11-4-3-10(22-11)7-24-14-15-8-16-18-14/h3-4,8H,5-7H2,1-2H3,(H,15,16,18)
• InChIKey: ITBUQTRPJCSOBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.834157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11146193
• LogD (pH = 7.4): 0.097595565
• Log P: 0.11181977
• 摩尔折射率: 91.2967 cm^3
• 极化性: 32.63632 Å^3
• 极化表面积: 113.94 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: 7
• 质子供体: 1
• Log P: -1.52
• LOG S: -1.75
• 极化表面积: 113.94 Å^2
• 可自由旋转的化学键: 7