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

• ChemBase编号: 599079
• 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)CCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CCC(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C14H18N4O3/c1-9(13-16-14(20)18-17-13)15-12(19)8-7-10-5-3-4-6-11(10)21-2/h3-6,9H,7-8H2,1-2H3,(H,15,19)(H2,16,17,18,20)
• InChIKey: MYCOBKMWGYXNFS-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.024334
• LogD (pH = 7.4): 0.98524565
• Log P: 1.0248598
• 摩尔折射率: 76.2491 cm^3
• 极化性: 29.336136 Å^3
• 极化表面积: 91.82 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: 4
• 质子供体: 3
• Log P: -0.28
• LOG S: -2.39
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 6