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

• ChemBase编号: 364412
• 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)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1noc(c1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C19H21N3O4/c1-13(2)24-10-9-21-19(23)16-11-15(26-22-16)12-25-17-7-3-5-14-6-4-8-20-18(14)17/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,23)
• InChIKey: WUAVHKCQMLXNKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(propan-2-yloxy)ethyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-isopropoxyethyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2-isopropoxyethyl)-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.153083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1678913
• LogD (pH = 7.4): 2.1688044
• Log P: 2.168823
• 摩尔折射率: 96.1886 cm^3
• 极化性: 37.783573 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.83
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7