N-[2-(4-ethylphenoxy)ethyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 670039
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C(=O)(Cc1onc(c1)C)N(CCOc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C17H22N2O3/c1-4-14-5-7-15(8-6-14)21-10-9-19(3)17(20)12-16-11-13(2)18-22-16/h5-8,11H,4,9-10,12H2,1-3H3
• InChIKey: ZQHDIPVORWQBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.269355
• LogD (pH = 7.4): 2.2693598
• Log P: 2.26936
• 摩尔折射率: 85.0866 cm^3
• 极化性: 32.369446 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.58
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7