3-{[3-(2-methoxyethyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 543660
• 分子式: C16H17F3N4O3
• 平均质量: 370.3263896
• 单一同位素质量: 370.12527508
• SMILES: c1(n(nc(n1)CCOC)c1cc(C(F)(F)F)ccc1)CN1C(=O)OCC1
• Canonical SMILES: COCCc1nn(c(n1)CN1CCOC1=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O3/c1-25-7-5-13-20-14(10-22-6-8-26-15(22)24)23(21-13)12-4-2-3-11(9-12)16(17,18)19/h2-4,9H,5-8,10H2,1H3
• InChIKey: MHJNPEZFRYKWLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.12
• LOG S: -3.71
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.5214784
• LogD (pH = 7.4): 2.5214891
• Log P: 2.5214891
• 摩尔折射率: 87.1402 cm^3
• 极化性: 32.44037 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0