methyl 2-({5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}formamido)acetate

• ChemBase编号: 753447
• 分子式: C11H12N4O4S
• 平均质量: 296.30238
• 单一同位素质量: 296.05792588
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCC(=O)OC)cc1
• Canonical SMILES: COC(=O)CNC(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C11H12N4O4S/c1-18-9(16)4-12-10(17)8-3-2-7(19-8)5-20-11-13-6-14-15-11/h2-3,6H,4-5H2,1H3,(H,12,17)(H,13,14,15)
• InChIKey: NMZSARFOTRHPLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}formamido)acetate
• IUPAC传统名: methyl 2-({5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}formamido)acetate
• 别名: methyl ({5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}amino)acetate

理论计算性质

JChem

• Acid pKa: 8.834153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6503357
• LogD (pH = 7.4): -0.66405946
• Log P: -0.64997953
• 摩尔折射率: 73.3742 cm^3
• 极化性: 26.961857 Å^3
• 极化表面积: 110.11 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: 6
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.03
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 7