N-(prop-2-en-1-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 723776
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C17H15N3O3/c1-2-8-19-17(21)13-10-23-15(20-13)11-22-14-7-3-5-12-6-4-9-18-16(12)14/h2-7,9-10H,1,8,11H2,(H,19,21)
• InChIKey: LNVYUXQSXSIGIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(prop-2-en-1-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-allyl-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2201395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.903252
• LogD (pH = 7.4): 1.9041592
• Log P: 1.9041767
• 摩尔折射率: 83.8573 cm^3
• 极化性: 33.15547 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.83
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6