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

• ChemBase编号: 772051
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(cc1)CCC2)c1noc(c1)C(C)C
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1ccc2c(c1)CCC2)c1noc(c1)C(C)C
• InChI: InChI=1S/C19H21N5O2/c1-11(2)16-9-15(23-26-16)19-21-18(10-17(20)25)22-24(19)14-7-6-12-4-3-5-13(12)8-14/h6-9,11H,3-5,10H2,1-2H3,(H2,20,25)
• InChIKey: GOLZIPPXFDWAGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.382828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7589934
• LogD (pH = 7.4): 3.758994
• Log P: 3.758994
• 摩尔折射率: 109.5826 cm^3
• 极化性: 37.76897 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: 3.03
• LOG S: -4.35
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 5