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

• ChemBase编号: 763224
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C20H20N2O4/c1-14-6-8-15(9-7-14)11-21-20(23)18-12-26-19(22-18)13-25-17-5-3-4-16(10-17)24-2/h3-10,12H,11,13H2,1-2H3,(H,21,23)
• InChIKey: CIOJXESRCMNPSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.204247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0954955
• LogD (pH = 7.4): 3.0954895
• Log P: 3.0954955
• 摩尔折射率: 96.8903 cm^3
• 极化性: 36.984352 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 3.88
• LOG S: -4.65
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6