2-(morpholin-4-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 714412
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(cc(no1)CNC(=O)C(N1CCOCC1)c1cnccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c26-21(20(17-7-4-8-22-14-17)25-9-11-27-12-10-25)23-15-18-13-19(28-24-18)16-5-2-1-3-6-16/h1-8,13-14,20H,9-12,15H2,(H,23,26)
• InChIKey: JBHAYWSYVXWEQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-(pyridin-3-yl)acetamide
• 别名: 2-morpholin-4-yl-N-[(5-phenylisoxazol-3-yl)methyl]-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.040768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2639337
• LogD (pH = 7.4): 1.3220687
• Log P: 1.3228596
• 摩尔折射率: 104.6132 cm^3
• 极化性: 41.541348 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.14
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6