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

• ChemBase编号: 408618
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: C1(ON=C(C1)Cc1ccc(F)cc1)C(=O)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)C1ON=C(C1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C16H21FN2O3/c1-11(2)21-8-7-18-16(20)15-10-14(19-22-15)9-12-3-5-13(17)6-4-12/h3-6,11,15H,7-10H2,1-2H3,(H,18,20)
• InChIKey: XQFRCYHJYITGLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.577394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2392037
• LogD (pH = 7.4): 2.2421465
• Log P: 2.2421844
• 摩尔折射率: 80.3371 cm^3
• 极化性: 31.043703 Å^3
• 极化表面积: 59.92 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.39
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 6