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

• ChemBase编号: 534454
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2sc(nc2cc1)C)c1ncoc1CC
• Canonical SMILES: CCc1ocnc1c1nc(nn1c1ccc2c(c1)sc(n2)C)CC(=O)N
• InChI: InChI=1S/C17H16N6O2S/c1-3-12-16(19-8-25-12)17-21-15(7-14(18)24)22-23(17)10-4-5-11-13(6-10)26-9(2)20-11/h4-6,8H,3,7H2,1-2H3,(H2,18,24)
• InChIKey: XQTNMGLDWIKOBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-ethyl-1,3-oxazol-4-yl)-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(5-ethyl-1,3-oxazol-4-yl)-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(5-ethyl-1,3-oxazol-4-yl)-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.3634815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2333434
• LogD (pH = 7.4): 2.236793
• Log P: 2.2368371
• 摩尔折射率: 107.0086 cm^3
• 极化性: 38.34328 Å^3
• 极化表面积: 112.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.42
• 极化表面积: 112.72 Å^2
• 可自由旋转的化学键: 5