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

• ChemBase编号: 539785
• 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)NCCc1ccncc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCCc1ccncc1
• InChI: InChI=1S/C21H18N4O3/c26-21(24-12-8-15-6-10-22-11-7-15)17-13-28-19(25-17)14-27-18-5-1-3-16-4-2-9-23-20(16)18/h1-7,9-11,13H,8,12,14H2,(H,24,26)
• InChIKey: BSOMWABLWRCNHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.21365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.851169
• LogD (pH = 7.4): 1.966635
• Log P: 1.9683888
• 摩尔折射率: 101.9053 cm^3
• 极化性: 40.249565 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