N,N-diethyl-2-[3-(furan-2-yl)-1-(2-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamide

• ChemBase编号: 577559
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1(c(=O)n(nc1c1occc1)c1c(OC)cccc1)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cn1c(nn(c1=O)c1ccccc1OC)c1ccco1)CC
• InChI: InChI=1S/C19H22N4O4/c1-4-21(5-2)17(24)13-22-18(16-11-8-12-27-16)20-23(19(22)25)14-9-6-7-10-15(14)26-3/h6-12H,4-5,13H2,1-3H3
• InChIKey: DKRSNVXSQOSLHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179116
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1342108
• LogD (pH = 7.4): 2.1342108
• Log P: 2.1342108
• 摩尔折射率: 99.4586 cm^3
• 极化性: 37.61133 Å^3
• 极化表面积: 78.59 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: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.06
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 7