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

• ChemBase编号: 854746
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: n1(c(=O)n(nc1c1occc1)c1c(OC)cccc1)CC(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)Cn1c(nn(c1=O)c1ccccc1OC)c1ccco1)C
• InChI: InChI=1S/C18H20N4O5/c1-20(9-10-23)16(24)12-21-17(15-8-5-11-27-15)19-22(18(21)25)13-6-3-4-7-14(13)26-2/h3-8,11,23H,9-10,12H2,1-2H3
• InChIKey: XZGNABKQUXATCQ-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-(2-hydroxyethyl)-N-methylacetamide
• IUPAC传统名: 2-[3-(furan-2-yl)-1-(2-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide
• 别名: 2-[3-(2-furyl)-1-(2-methoxyphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.036146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7304928
• LogD (pH = 7.4): 0.7304928
• Log P: 0.7304928
• 摩尔折射率: 96.2537 cm^3
• 极化性: 36.443047 Å^3
• 极化表面积: 98.82 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: 6
• 质子供体: 1
• Log P: -1.56
• LOG S: -1.89
• 极化表面积: 102.73 Å^2
• 可自由旋转的化学键: 7