8-[5-(5-ethyl-1,3-oxazol-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]quinoline

• ChemBase编号: 676000
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: c1(n(nc(n1)C)c1c2ncccc2ccc1)c1ncoc1CC
• Canonical SMILES: CCc1ocnc1c1nc(nn1c1cccc2c1nccc2)C
• InChI: InChI=1S/C17H15N5O/c1-3-14-16(19-10-23-14)17-20-11(2)21-22(17)13-8-4-6-12-7-5-9-18-15(12)13/h4-10H,3H2,1-2H3
• InChIKey: ABMHVQBNXZZCDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(5-ethyl-1,3-oxazol-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]quinoline
• IUPAC传统名: 8-[5-(5-ethyl-1,3-oxazol-4-yl)-3-methyl-1,2,4-triazol-1-yl]quinoline
• 别名: 8-[5-(5-ethyl-1,3-oxazol-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.04721
• LogD (pH = 7.4): 3.0493877
• Log P: 3.0494156
• 摩尔折射率: 97.2522 cm^3
• 极化性: 34.794388 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.53
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3