N-(3-hydroxy-2,2-dimethylpropyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 362244
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1noc(c1)COc1cccc2c1nccc2)(C)C
• InChI: InChI=1S/C19H21N3O4/c1-19(2,12-23)11-21-18(24)15-9-14(26-22-15)10-25-16-7-3-5-13-6-4-8-20-17(13)16/h3-9,23H,10-12H2,1-2H3,(H,21,24)
• InChIKey: JQEIBTOZIZXSBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2,2-dimethylpropyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3-hydroxy-2,2-dimethylpropyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(3-hydroxy-2,2-dimethylpropyl)-5-[(quinolin-8-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.172539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7830166
• LogD (pH = 7.4): 1.7839302
• Log P: 1.7839484
• 摩尔折射率: 95.8947 cm^3
• 极化性: 37.71188 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.35
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7