2-(furan-2-yl)-N-methyl-2-oxo-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 379366
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C(=O)c1occc1)C
• Canonical SMILES: CN(C(=O)C(=O)c1ccco1)Cc1nncn1C(C)C
• InChI: InChI=1S/C13H16N4O3/c1-9(2)17-8-14-15-11(17)7-16(3)13(19)12(18)10-5-4-6-20-10/h4-6,8-9H,7H2,1-3H3
• InChIKey: JKCHTYRACOZUED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-methyl-2-oxo-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(furan-2-yl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-oxoacetamide
• 别名: 2-(2-furyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-oxoacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.093191706
• LogD (pH = 7.4): -0.09308084
• Log P: -0.093079425
• 摩尔折射率: 73.4369 cm^3
• 极化性: 26.886635 Å^3
• 极化表面积: 81.23 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: 5
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.17
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 5