3-{[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 622364
• 分子式: C11H15N7O2
• 平均质量: 277.2825
• 单一同位素质量: 277.12872276
• SMILES: c1(nc(nn1CC)Cn1ncnc1)CN1C(=O)OCC1
• Canonical SMILES: CCn1nc(nc1CN1CCOC1=O)Cn1cncn1
• InChI: InChI=1S/C11H15N7O2/c1-2-18-10(6-16-3-4-20-11(16)19)14-9(15-18)5-17-8-12-7-13-17/h7-8H,2-6H2,1H3
• InChIKey: ISZOUCMWNRWNGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{[2-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl}-1,3-oxazolidin-2-one
• 别名: 3-{[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34899274
• LogD (pH = 7.4): -0.3487732
• Log P: -0.3487704
• 摩尔折射率: 92.8804 cm^3
• 极化性: 25.839079 Å^3
• 极化表面积: 90.96 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: 0
• Log P: -1.06
• LOG S: -1.63
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 5