5-{2-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-oxazol-3-ol

• ChemBase编号: 361170
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: n1(c(nc(n1)C)CCc1cc(no1)O)c1c2ncccc2ccc1
• Canonical SMILES: Cc1nn(c(n1)CCc1onc(c1)O)c1cccc2c1nccc2
• InChI: InChI=1S/C17H15N5O2/c1-11-19-15(8-7-13-10-16(23)21-24-13)22(20-11)14-6-2-4-12-5-3-9-18-17(12)14/h2-6,9-10H,7-8H2,1H3,(H,21,23)
• InChIKey: YVIWDRRIELPXOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.265252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8936162
• LogD (pH = 7.4): 1.829361
• Log P: 2.9651272
• 摩尔折射率: 89.671 cm^3
• 极化性: 34.60604 Å^3
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.37
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 4