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

• ChemBase编号: 762817
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: n1(c(=O)n(nc1c1occc1)c1c(OC)cccc1)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1c(nn(c1=O)c1ccccc1OC)c1ccco1
• InChI: InChI=1S/C16H16N4O4/c1-17-14(21)10-19-15(13-8-5-9-24-13)18-20(16(19)22)11-6-3-4-7-12(11)23-2/h3-9H,10H2,1-2H3,(H,17,21)
• InChIKey: QNVOLDCOWGKEOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.563527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1969187
• LogD (pH = 7.4): 1.1969187
• Log P: 1.1969187
• 摩尔折射率: 85.0647 cm^3
• 极化性: 32.11947 Å^3
• 极化表面积: 87.38 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: 1
• Log P: -1.54
• LOG S: -1.59
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 5