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

• ChemBase编号: 743456
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: n1(c(nc(n1)CC(=O)N)CCc1nccnc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCc1cnccn1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H18N6O3/c19-16(25)10-17-22-18(4-1-12-11-20-5-6-21-12)24(23-17)13-2-3-14-15(9-13)27-8-7-26-14/h2-3,5-6,9,11H,1,4,7-8,10H2,(H2,19,25)
• InChIKey: MXZLTZQLGLGCCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977143
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.20795555
• LogD (pH = 7.4): 0.20805967
• Log P: 0.20806101
• 摩尔折射率: 96.3679 cm^3
• 极化性: 37.088516 Å^3
• 极化表面积: 118.04 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: 7
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.08
• 极化表面积: 118.04 Å^2
• 可自由旋转的化学键: 6