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

• ChemBase编号: 422852
• 分子式: C22H19FN2O3
• 平均质量: 378.3962632
• 单一同位素质量: 378.1379707
• SMILES: C1(C(=O)NC(c2occc2)c2ccccc2)ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)C(=O)NC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C22H19FN2O3/c23-17-10-8-15(9-11-17)13-18-14-20(28-25-18)22(26)24-21(19-7-4-12-27-19)16-5-2-1-3-6-16/h1-12,20-21H,13-14H2,(H,24,26)
• InChIKey: FMVGPRGAOWBUII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.289903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0833526
• LogD (pH = 7.4): 4.0846696
• Log P: 4.084737
• 摩尔折射率: 101.4125 cm^3
• 极化性: 38.99173 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: 4.31
• LOG S: -5.21
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6