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

• ChemBase编号: 843818
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCCc1cccnc1
• InChI: InChI=1S/C21H18N4O3/c26-21(24-11-8-15-4-2-9-22-12-15)17-13-28-19(25-17)14-27-18-7-1-5-16-6-3-10-23-20(16)18/h1-7,9-10,12-13H,8,11,14H2,(H,24,26)
• InChIKey: ZLRFPHJSUVTOGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.213637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8765727
• LogD (pH = 7.4): 1.9670657
• Log P: 1.9683888
• 摩尔折射率: 101.9053 cm^3
• 极化性: 40.24972 Å^3
• 极化表面积: 90.14 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: 1
• Log P: 2.18
• LOG S: -4.8
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7