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

• ChemBase编号: 461695
• 分子式: C16H15N5O4
• 平均质量: 341.3214
• 单一同位素质量: 341.11240399
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(OCCO2)cc1)c1c(nco1)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1ocnc1C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H15N5O4/c1-9-15(25-8-18-9)16-19-14(7-13(17)22)20-21(16)10-2-3-11-12(6-10)24-5-4-23-11/h2-3,6,8H,4-5,7H2,1H3,(H2,17,22)
• InChIKey: WXJDYCIGSRCRAG-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-(4-methyl-1,3-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methyl-1,3-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.050475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40955886
• LogD (pH = 7.4): 0.4095597
• Log P: 0.40955973
• 摩尔折射率: 97.6219 cm^3
• 极化性: 33.811344 Å^3
• 极化表面积: 118.29 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: 7
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.32
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 4