2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methoxy}acetamide

• ChemBase编号: 525029
• 分子式: C16H17N7O4
• 平均质量: 371.35068
• 单一同位素质量: 371.13420206
• SMILES: n1(c(nc(n1)Cn1ncnc1)COCC(=O)N)c1cc2c(OCCO2)cc1
• Canonical SMILES: NC(=O)COCc1nc(nn1c1ccc2c(c1)OCCO2)Cn1cncn1
• InChI: InChI=1S/C16H17N7O4/c17-14(24)7-25-8-16-20-15(6-22-10-18-9-19-22)21-23(16)11-1-2-12-13(5-11)27-4-3-26-12/h1-2,5,9-10H,3-4,6-8H2,(H2,17,24)
• InChIKey: VPRMZFJLQXKPJG-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-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methoxy}acetamide
• IUPAC传统名: 2-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methoxy}acetamide
• 别名: 2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.706812
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.7474098
• LogD (pH = 7.4): -0.74719787
• Log P: -0.7471952
• 摩尔折射率: 105.5529 cm^3
• 极化性: 35.6588 Å^3
• 极化表面积: 132.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.81
• 极化表面积: 132.2 Å^2
• 可自由旋转的化学键: 7