N-ethyl-2-(4-methoxyphenoxymethyl)-N-(propan-2-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 355310
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(C(=O)N(C(C)C)CC)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc(cc1)OC)C(C)C
• InChI: InChI=1S/C17H22N2O4/c1-5-19(12(2)3)17(20)15-10-23-16(18-15)11-22-14-8-6-13(21-4)7-9-14/h6-10,12H,5,11H2,1-4H3
• InChIKey: UGGACTCCVYQGFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-methoxyphenoxymethyl)-N-(propan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-isopropyl-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-N-isopropyl-2-[(4-methoxyphenoxy)methyl]-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): 2.211468
• LogD (pH = 7.4): 2.211468
• Log P: 2.211468
• 摩尔折射率: 86.0492 cm^3
• 极化性: 33.01216 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: 1.01
• LOG S: -2.38
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7