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

• ChemBase编号: 791920
• 分子式: C19H18N6O4
• 平均质量: 394.38402
• 单一同位素质量: 394.13895309
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCc1nc(on1)c1occc1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NCc1noc(n1)c1ccco1)c1ccccc1
• InChI: InChI=1S/C19H18N6O4/c1-2-24-17(13-7-4-3-5-8-13)22-25(19(24)27)12-16(26)20-11-15-21-18(29-23-15)14-9-6-10-28-14/h3-10H,2,11-12H2,1H3,(H,20,26)
• InChIKey: YOSOMUYKASPNDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.289443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7789485
• LogD (pH = 7.4): 2.7789435
• Log P: 2.7789485
• 摩尔折射率: 113.4135 cm^3
• 极化性: 38.71191 Å^3
• 极化表面积: 117.07 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: 0.12
• LOG S: -3.49
• 极化表面积: 120.98 Å^2
• 可自由旋转的化学键: 7