(4S)-3-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 523383
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c1(nc(nn1C)C)CN1C(=O)OC[C@@H]1c1ccccc1
• Canonical SMILES: O=C1OC[C@@H](N1Cc1nc(nn1C)C)c1ccccc1
• InChI: InChI=1S/C14H16N4O2/c1-10-15-13(17(2)16-10)8-18-12(9-20-14(18)19)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3/t12-/m1/s1
• InChIKey: QHPNNNZMNGTNIN-GFCCVEGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8168886
• LogD (pH = 7.4): 1.8169298
• Log P: 1.8169303
• 摩尔折射率: 84.8382 cm^3
• 极化性: 27.931595 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.18
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3