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

• ChemBase编号: 661980
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1(c2nc3c(n2CC)cccc3)c(nc(n1)C1COCC1)CN1C(=O)OCC1
• Canonical SMILES: CCn1c(nc2c1cccc2)n1nc(nc1CN1CCOC1=O)C1COCC1
• InChI: InChI=1S/C19H22N6O3/c1-2-24-15-6-4-3-5-14(15)20-18(24)25-16(11-23-8-10-28-19(23)26)21-17(22-25)13-7-9-27-12-13/h3-6,13H,2,7-12H2,1H3
• InChIKey: IQGJEXUUFALLKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-ethyl-1H-1,3-benzodiazol-2-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{[2-(1-ethyl-1,3-benzodiazol-2-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl}-1,3-oxazolidin-2-one
• 别名: 3-{[1-(1-ethyl-1H-benzimidazol-2-yl)-3-(tetrahydrofuran-3-yl)-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): 2.2842612
• LogD (pH = 7.4): 2.311225
• Log P: 2.3115807
• 摩尔折射率: 102.0385 cm^3
• 极化性: 39.579224 Å^3
• 极化表面积: 87.3 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: 1.95
• LOG S: -3.65
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5