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

• ChemBase编号: 384503
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(=O)n(nc1CCC)c1ccccc1)CC(=O)NCCCc1occc1
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)NCCCc1ccco1)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-2-8-18-22-24(16-9-4-3-5-10-16)20(26)23(18)15-19(25)21-13-6-11-17-12-7-14-27-17/h3-5,7,9-10,12,14H,2,6,8,11,13,15H2,1H3,(H,21,25)
• InChIKey: HTBJMZZKJHWOIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.990779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9473157
• LogD (pH = 7.4): 2.9473157
• Log P: 2.9473157
• 摩尔折射率: 101.2815 cm^3
• 极化性: 38.749252 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.71
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 9