2-[3-(furan-2-yl)-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase编号: 458965
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: n1(c(nn(c1=O)c1ccccc1)c1occc1)CC(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)Cn1c(nn(c1=O)c1ccccc1)c1ccco1
• InChI: InChI=1S/C20H18N4O4/c1-14-9-10-16(28-14)12-21-18(25)13-23-19(17-8-5-11-27-17)22-24(20(23)26)15-6-3-2-4-7-15/h2-11H,12-13H2,1H3,(H,21,25)
• InChIKey: AYROHHWCPKKBAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(furan-2-yl)-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-[3-(furan-2-yl)-5-oxo-1-phenyl-1,2,4-triazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: 2-[3-(2-furyl)-5-oxo-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-[(5-methyl-2-furyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.635479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.338871
• LogD (pH = 7.4): 2.3388689
• Log P: 2.338871
• 摩尔折射率: 100.7547 cm^3
• 极化性: 37.79688 Å^3
• 极化表面积: 91.29 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.52
• 极化表面积: 95.2 Å^2
• 可自由旋转的化学键: 6