3-ethyl-N-methyl-N-[(4-phenoxyphenyl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 720076
• 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)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C20H20N2O3/c1-3-16-13-19(25-21-16)20(23)22(2)14-15-9-11-18(12-10-15)24-17-7-5-4-6-8-17/h4-13H,3,14H2,1-2H3
• InChIKey: FKETYYKSMOQYHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-methyl-N-[(4-phenoxyphenyl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-ethyl-N-methyl-N-[(4-phenoxyphenyl)methyl]-1,2-oxazole-5-carboxamide
• 别名: 3-ethyl-N-methyl-N-(4-phenoxybenzyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6124504
• LogD (pH = 7.4): 3.612451
• Log P: 3.612451
• 摩尔折射率: 96.3211 cm^3
• 极化性: 36.355957 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: 2.86
• LOG S: -4.09
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6