2-[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 737263
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1(c(nc(n1)CC(=O)N)C1Oc2c(OC1)cccc2)c1c(C)cccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1COc2c(O1)cccc2)c1ccccc1C
• InChI: InChI=1S/C19H18N4O3/c1-12-6-2-3-7-13(12)23-19(21-18(22-23)10-17(20)24)16-11-25-14-8-4-5-9-15(14)26-16/h2-9,16H,10-11H2,1H3,(H2,20,24)
• InChIKey: ABDAKXBKBQJGMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1-(2-methylphenyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1-(2-methylphenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.452419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8783274
• LogD (pH = 7.4): 2.8783293
• Log P: 2.8783293
• 摩尔折射率: 96.068 cm^3
• 极化性: 37.078743 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.69
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4