5-(3,4-dimethylphenoxymethyl)-N-(2-phenylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 532460
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCC(c1ccccc1)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)NCC(c1ccccc1)C
• InChI: InChI=1S/C22H24N2O3/c1-15-9-10-19(11-16(15)2)26-14-20-12-21(24-27-20)22(25)23-13-17(3)18-7-5-4-6-8-18/h4-12,17H,13-14H2,1-3H3,(H,23,25)
• InChIKey: FRWYGLRPIPRUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenoxymethyl)-N-(2-phenylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dimethylphenoxymethyl)-N-(2-phenylpropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-dimethylphenoxy)methyl]-N-(2-phenylpropyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.173323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6897106
• LogD (pH = 7.4): 4.6897044
• Log P: 4.6897106
• 摩尔折射率: 105.978 cm^3
• 极化性: 39.906322 Å^3
• 极化表面积: 64.36 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: 4.78
• LOG S: -6.32
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7