5-ethyl-N-methyl-N-[(4-phenoxyphenyl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 572347
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C20H20N2O3/c1-3-18-19(21-14-24-18)20(23)22(2)13-15-9-11-17(12-10-15)25-16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3
• InChIKey: JHEBZARQOKPOKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-[(4-phenoxyphenyl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-methyl-N-[(4-phenoxyphenyl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 5-ethyl-N-methyl-N-(4-phenoxybenzyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.545824
• LogD (pH = 7.4): 3.545824
• Log P: 3.545824
• 摩尔折射率: 95.7943 cm^3
• 极化性: 36.355385 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6