3-(4-fluorophenyl)-N-(1,2-oxazol-5-ylmethyl)-3-phenylpropanamide

• ChemBase编号: 345202
• 分子式: C19H17FN2O2
• 平均质量: 324.3488832
• 单一同位素质量: 324.12740601
• SMILES: n1oc(cc1)CNC(=O)CC(c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1ccno1
• InChI: InChI=1S/C19H17FN2O2/c20-16-8-6-15(7-9-16)18(14-4-2-1-3-5-14)12-19(23)21-13-17-10-11-22-24-17/h1-11,18H,12-13H2,(H,21,23)
• InChIKey: FATWUBIBDXDXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-(1,2-oxazol-5-ylmethyl)-3-phenylpropanamide
• IUPAC传统名: 3-(4-fluorophenyl)-N-(1,2-oxazol-5-ylmethyl)-3-phenylpropanamide
• 别名: 3-(4-fluorophenyl)-N-(isoxazol-5-ylmethyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 12.917266
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0448406
• LogD (pH = 7.4): 3.0448396
• Log P: 3.0448408
• 摩尔折射率: 89.4776 cm^3
• 极化性: 33.729164 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.79
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6