N-[(2-methoxyphenyl)methyl]-N-methyl-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 402054
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N(Cc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1coc(n1)COc1ccccc1)C
• InChI: InChI=1S/C20H20N2O4/c1-22(12-15-8-6-7-11-18(15)24-2)20(23)17-13-26-19(21-17)14-25-16-9-4-3-5-10-16/h3-11,13H,12,14H2,1-2H3
• InChIKey: QZJQTAGOKJYVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-methyl-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-methyl-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(2-methoxybenzyl)-N-methyl-2-(phenoxymethyl)-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): 2.8057501
• LogD (pH = 7.4): 2.8057501
• Log P: 2.8057501
• 摩尔折射率: 96.7458 cm^3
• 极化性: 37.060017 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: 2.48
• LOG S: -3.46
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6