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

• ChemBase编号: 474855
• 分子式: C19H15N5O3
• 平均质量: 361.3541
• 单一同位素质量: 361.11748937
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(OCCO2)cc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1nc(nn1c1ccc2c(c1)OCCO2)CC(=O)N
• InChI: InChI=1S/C19H15N5O3/c20-11-12-3-1-2-4-14(12)19-22-18(10-17(21)25)23-24(19)13-5-6-15-16(9-13)27-8-7-26-15/h1-6,9H,7-8,10H2,(H2,21,25)
• InChIKey: WWTSSKQBACSXDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.546685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.216534
• LogD (pH = 7.4): 2.2165396
• Log P: 2.2165399
• 摩尔折射率: 108.1651 cm^3
• 极化性: 37.82781 Å^3
• 极化表面积: 116.05 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: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.45
• 极化表面积: 116.05 Å^2
• 可自由旋转的化学键: 4