2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-N-(4-methoxyphenyl)acetamide

• ChemBase编号: 588429
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(n(nc(n1)C)c1cc2c(OCCO2)cc1)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)Cc1nc(nn1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H20N4O4/c1-13-21-19(12-20(25)22-14-3-6-16(26-2)7-4-14)24(23-13)15-5-8-17-18(11-15)28-10-9-27-17/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)
• InChIKey: QQEPPPQVJVQKBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-N-(4-methoxyphenyl)acetamide
• IUPAC传统名: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
• 别名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-N-(4-methoxyphenyl)acetamide

理论计算性质

JChem

• 极化性: 39.596836 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.378475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6055503
• LogD (pH = 7.4): 2.605572
• Log P: 2.6055725
• 摩尔折射率: 104.7009 cm^3

Provided by Chembridge

• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.17