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

• ChemBase编号: 406683
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCCc1ncccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NCCc1ccccn1
• InChI: InChI=1S/C21H18N4O3/c26-21(24-12-9-16-7-1-2-10-22-16)18-13-17(28-25-18)14-27-19-8-3-5-15-6-4-11-23-20(15)19/h1-8,10-11,13H,9,12,14H2,(H,24,26)
• InChIKey: NWZIYUKCDLIKFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1758585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2227724
• LogD (pH = 7.4): 2.267098
• Log P: 2.267701
• 摩尔折射率: 102.6106 cm^3
• 极化性: 40.254524 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: 2.2
• LOG S: -5.46
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7