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

• ChemBase编号: 407948
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2c(nc(o2)CC)C)n(nc(n1)CC(=O)N)c1cc2c(cc1)CCC2
• Canonical SMILES: CCc1nc(c(o1)c1nc(nn1c1ccc2c(c1)CCC2)CC(=O)N)C
• InChI: InChI=1S/C19H21N5O2/c1-3-17-21-11(2)18(26-17)19-22-16(10-15(20)25)23-24(19)14-8-7-12-5-4-6-13(12)9-14/h7-9H,3-6,10H2,1-2H3,(H2,20,25)
• InChIKey: SGWBEOXLECXKBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.498093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.811506
• LogD (pH = 7.4): 2.8115087
• Log P: 2.8115087
• 摩尔折射率: 108.6133 cm^3
• 极化性: 37.687565 Å^3
• 极化表面积: 99.83 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.82
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 5