2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-[(4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 385782
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N(Cc1ccc(cc1)C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C22H24N2O4/c1-15-5-8-17(9-6-15)12-24(3)22(25)18-13-28-21(23-18)14-27-19-10-7-16(2)11-20(19)26-4/h5-11,13H,12,14H2,1-4H3
• InChIKey: LGQSGTJNUSAHOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-[(4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-[(4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-methoxy-4-methylphenoxy)methyl]-N-methyl-N-(4-methylbenzyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.832593
• LogD (pH = 7.4): 3.832593
• Log P: 3.832593
• 摩尔折射率: 106.8282 cm^3
• 极化性: 40.585594 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.2
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6