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

• ChemBase编号: 360675
• 分子式: C17H17FN2O3
• 平均质量: 316.3268832
• 单一同位素质量: 316.12232063
• SMILES: C1(ON=C(C1)Cc1ccc(F)cc1)C(=O)NCCc1occc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc(cc1)F)NCCc1ccco1
• InChI: InChI=1S/C17H17FN2O3/c18-13-5-3-12(4-6-13)10-14-11-16(23-20-14)17(21)19-8-7-15-2-1-9-22-15/h1-6,9,16H,7-8,10-11H2,(H,19,21)
• InChIKey: SDBVVWKDHCJZBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.927641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3594255
• LogD (pH = 7.4): 2.3604434
• Log P: 2.3604565
• 摩尔折射率: 81.9951 cm^3
• 极化性: 31.290812 Å^3
• 极化表面积: 63.83 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.61
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6