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

• ChemBase编号: 635447
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCc1ccccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)NCCc1ccccc1
• InChI: InChI=1S/C20H20N4O4/c1-14-22-23(12-19(25)21-10-9-15-5-3-2-4-6-15)20(26)24(14)16-7-8-17-18(11-16)28-13-27-17/h2-8,11H,9-10,12-13H2,1H3,(H,21,25)
• InChIKey: WWAICHGQLJFKII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.763663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0765367
• LogD (pH = 7.4): 2.0765367
• Log P: 2.0765367
• 摩尔折射率: 100.6746 cm^3
• 极化性: 38.847385 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.66
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6