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

• ChemBase编号: 732420
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCc1oc(cc1)C)CCc1ccccc1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C20H24N4O3/c1-15-8-9-18(27-15)10-12-21-19(25)14-24-20(26)23(16(2)22-24)13-11-17-6-4-3-5-7-17/h3-9H,10-14H2,1-2H3,(H,21,25)
• InChIKey: ZGANHJTXPIGYMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9393015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8395857
• LogD (pH = 7.4): 1.8395857
• Log P: 1.8395857
• 摩尔折射率: 102.1487 cm^3
• 极化性: 38.695446 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.6
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 8