2-{1-[(4-ethylphenyl)methyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 623061
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nc(nn1Cc1ccc(cc1)CC)CC(=O)N)CN1C(=O)OCC1
• Canonical SMILES: CCc1ccc(cc1)Cn1nc(nc1CN1CCOC1=O)CC(=O)N
• InChI: InChI=1S/C17H21N5O3/c1-2-12-3-5-13(6-4-12)10-22-16(11-21-7-8-25-17(21)24)19-15(20-22)9-14(18)23/h3-6H,2,7-11H2,1H3,(H2,18,23)
• InChIKey: KKENCVVGNAAUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethylphenyl)methyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-[(4-ethylphenyl)methyl]-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-(4-ethylbenzyl)-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.594391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7168006
• LogD (pH = 7.4): 1.7168115
• Log P: 1.7168117
• 摩尔折射率: 102.9765 cm^3
• 极化性: 34.696476 Å^3
• 极化表面积: 103.34 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.44
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 7