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

• ChemBase编号: 677327
• 分子式: C24H20N2O5
• 平均质量: 416.426
• 单一同位素质量: 416.13722175
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NC(c1occc1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(=O)C)NC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C24H20N2O5/c1-16(27)18-9-5-10-19(13-18)30-15-20-14-21(26-31-20)24(28)25-23(22-11-6-12-29-22)17-7-3-2-4-8-17/h2-14,23H,15H2,1H3,(H,25,28)
• InChIKey: BWVKRDHIOLLGPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.069866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4113681
• LogD (pH = 7.4): 3.41136
• Log P: 3.4113684
• 摩尔折射率: 113.7455 cm^3
• 极化性: 42.907124 Å^3
• 极化表面积: 94.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.84
• 极化表面积: 94.57 Å^2
• 可自由旋转的化学键: 8