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

• ChemBase编号: 407802
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)CCCOc1ccccc1)C
• Canonical SMILES: O=C(NC(c1n[nH]c(=O)[nH]1)C)CCCOc1ccccc1
• InChI: InChI=1S/C14H18N4O3/c1-10(13-16-14(20)18-17-13)15-12(19)8-5-9-21-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,15,19)(H2,16,17,18,20)
• InChIKey: ASIVXFIIESFMLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3826475
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9456742
• LogD (pH = 7.4): 0.906586
• Log P: 0.9462001
• 摩尔折射率: 75.8795 cm^3
• 极化性: 29.338535 Å^3
• 极化表面积: 91.82 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: 4
• 质子供体: 3
• Log P: -0.07
• LOG S: -2.57
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 7