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

• ChemBase编号: 770538
• 分子式: C13H14N6O3S
• 平均质量: 334.35366
• 单一同位素质量: 334.08480934
• SMILES: c1(nonc1C)CN(C(=O)c1oc(cc1)CSc1[nH]cnn1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)Cc1nonc1C
• InChI: InChI=1S/C13H14N6O3S/c1-8-10(18-22-17-8)5-19(2)12(20)11-4-3-9(21-11)6-23-13-14-7-15-16-13/h3-4,7H,5-6H2,1-2H3,(H,14,15,16)
• InChIKey: YCQQBLZIDMGJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-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): -0.5243766
• LogD (pH = 7.4): -0.5381001
• Log P: -0.5240204
• 摩尔折射率: 86.4697 cm^3
• 极化性: 30.819225 Å^3
• 极化表面积: 113.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.45
• 极化表面积: 113.94 Å^2
• 可自由旋转的化学键: 6