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

• ChemBase编号: 395022
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: C1(ON=C(C1)Cc1ccc(F)cc1)C(=O)NCC(c1ccccc1)C
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc(cc1)F)NCC(c1ccccc1)C
• InChI: InChI=1S/C20H21FN2O2/c1-14(16-5-3-2-4-6-16)13-22-20(24)19-12-18(23-25-19)11-15-7-9-17(21)10-8-15/h2-10,14,19H,11-13H2,1H3,(H,22,24)
• InChIKey: FLVYRAQZPWRBGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.477155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8904173
• LogD (pH = 7.4): 3.89384
• Log P: 3.893884
• 摩尔折射率: 93.9654 cm^3
• 极化性: 36.206245 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: 4.5
• LOG S: -4.56
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6