3-[(3-fluorophenyl)methyl]-N-(3-phenylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 332176
• 分子式: C20H19FN2O2
• 平均质量: 338.3754632
• 单一同位素质量: 338.14305608
• SMILES: c1(cc(no1)Cc1cc(F)ccc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(c1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C20H19FN2O2/c21-17-10-4-8-16(12-17)13-18-14-19(25-23-18)20(24)22-11-5-9-15-6-2-1-3-7-15/h1-4,6-8,10,12,14H,5,9,11,13H2,(H,22,24)
• InChIKey: UULVXUNEQYPHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-fluorophenyl)methyl]-N-(3-phenylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(3-fluorophenyl)methyl]-N-(3-phenylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-(3-fluorobenzyl)-N-(3-phenylpropyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.436331
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8982227
• LogD (pH = 7.4): 3.898188
• Log P: 3.8982236
• 摩尔折射率: 94.851 cm^3
• 极化性: 35.288834 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 4.33
• LOG S: -6.19
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 7