3-ethoxy-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 574466
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1cc(OCC)ccc1)C
• Canonical SMILES: CCOc1cccc(c1)C(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C13H16N4O3/c1-3-20-10-6-4-5-9(7-10)12(18)14-8(2)11-15-13(19)17-16-11/h4-8H,3H2,1-2H3,(H,14,18)(H2,15,16,17,19)
• InChIKey: GQVLKBGRVCVQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 3-ethoxy-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 3-ethoxy-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.38245
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.95640755
• LogD (pH = 7.4): 0.91730255
• Log P: 0.95693374
• 摩尔折射率: 72.3453 cm^3
• 极化性: 27.298065 Å^3
• 极化表面积: 91.82 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: 4
• 质子供体: 3
• Log P: -0.24
• LOG S: -2.32
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 5