N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-2,5-dimethyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 676217
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(nc(oc1C)C)C(=O)N(Cc1ccc(cc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)c1nc(oc1C)C)Cc1ccc(cc1)CC
• InChI: InChI=1S/C18H24N2O3/c1-5-15-6-8-16(9-7-15)12-20(10-11-22-4)18(21)17-13(2)23-14(3)19-17/h6-9H,5,10-12H2,1-4H3
• InChIKey: ZJXHEZGEJWMGSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-2,5-dimethyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-2,5-dimethyl-1,3-oxazole-4-carboxamide
• 别名: N-(4-ethylbenzyl)-N-(2-methoxyethyl)-2,5-dimethyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5570936
• LogD (pH = 7.4): 2.5570936
• Log P: 2.5570936
• 摩尔折射率: 90.1559 cm^3
• 极化性: 33.94217 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 2.6
• LOG S: -3.73
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7