2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide

• ChemBase编号: 461194
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCc1oc(cc1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)Cn1nc(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C19H22N4O3/c1-14-8-9-17(26-14)10-11-20-18(24)13-23-19(25)22(15(2)21-23)12-16-6-4-3-5-7-16/h3-9H,10-13H2,1-2H3,(H,20,24)
• InChIKey: NPKFXOKCNPFJNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.950252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5509244
• LogD (pH = 7.4): 1.5509244
• Log P: 1.5509244
• 摩尔折射率: 97.3937 cm^3
• 极化性: 36.85724 Å^3
• 极化表面积: 78.15 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: 1
• Log P: 0.43
• LOG S: -2.15
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 7