3-(3-chloro-1,2-oxazol-5-yl)-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpropanamide

• ChemBase编号: 440554
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: n1c(cc(o1)CCC(=O)N(CCOc1c(OCC)cccc1)C)Cl
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)CCc1onc(c1)Cl)C
• InChI: InChI=1S/C17H21ClN2O4/c1-3-22-14-6-4-5-7-15(14)23-11-10-20(2)17(21)9-8-13-12-16(18)19-24-13/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: OGQDTKWAPJCZEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpropanamide
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpropanamide
• 别名: 3-(3-chloroisoxazol-5-yl)-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4920194
• LogD (pH = 7.4): 2.4920194
• Log P: 2.4920194
• 摩尔折射率: 92.6858 cm^3
• 极化性: 35.221428 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.94
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 9