5-(2,6-dimethylphenoxymethyl)-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 404110
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)NCCCc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-16-8-6-9-17(2)21(16)26-15-19-14-20(24-27-19)22(25)23-13-7-12-18-10-4-3-5-11-18/h3-6,8-11,14H,7,12-13,15H2,1-2H3,(H,23,25)
• InChIKey: ABSBOCMVVVSLFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-(3-phenylpropyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.180382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7693067
• LogD (pH = 7.4): 4.7693005
• Log P: 4.7693067
• 摩尔折射率: 106.1074 cm^3
• 极化性: 39.909344 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.81
• LOG S: -6.55
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 8