3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 431401
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: C1(ON=C(C1)Cc1ccc(F)cc1)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc(cc1)F)NCCc1ccccc1
• InChI: InChI=1S/C19H19FN2O2/c20-16-8-6-15(7-9-16)12-17-13-18(24-22-17)19(23)21-11-10-14-4-2-1-3-5-14/h1-9,18H,10-13H2,(H,21,23)
• InChIKey: ASDNRLKEWULSNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(4-fluorobenzyl)-N-(2-phenylethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.433742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5258694
• LogD (pH = 7.4): 3.5288727
• Log P: 3.528911
• 摩尔折射率: 89.4938 cm^3
• 极化性: 34.368214 Å^3
• 极化表面积: 50.69 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: 4.1
• LOG S: -4.43
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6