N-ethyl-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: 450341
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1(c(=O)n(nc1c1occc1)c1c(OC)cccc1)CC(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)Cn1c(nn(c1=O)c1ccccc1OC)c1ccco1)C
• InChI: InChI=1S/C18H20N4O4/c1-4-20(2)16(23)12-21-17(15-10-7-11-26-15)19-22(18(21)24)13-8-5-6-9-14(13)25-3/h5-11H,4,12H2,1-3H3
• InChIKey: HWRAKWSQMWFXFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-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: N-ethyl-2-[3-(furan-2-yl)-1-(2-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-methylacetamide
• 别名: N-ethyl-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: 15.209816
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7774028
• LogD (pH = 7.4): 1.7774028
• Log P: 1.7774028
• 摩尔折射率: 94.71 cm^3
• 极化性: 35.779312 Å^3
• 极化表面积: 78.59 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: 0
• Log P: -0.71
• LOG S: -2.5
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 6