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

• ChemBase编号: 492848
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(cc(no1)CNC(=O)C(N1CCCC1)c1cnccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-21(20(25-11-4-5-12-25)17-9-6-10-22-14-17)23-15-18-13-19(27-24-18)16-7-2-1-3-8-16/h1-3,6-10,13-14,20H,4-5,11-12,15H2,(H,23,26)
• InChIKey: BJTIENBZGXSJFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.111736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5290664
• LogD (pH = 7.4): 1.8267394
• Log P: 1.9471576
• 摩尔折射率: 103.0797 cm^3
• 极化性: 40.857258 Å^3
• 极化表面积: 71.26 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: 1.42
• LOG S: -1.75
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6