2-[2-(butan-2-yl)phenoxy]-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

• ChemBase编号: 699998
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1c(onc1CC)CCNC(=O)COc1c(C(CC)C)cccc1
• Canonical SMILES: CCc1noc(n1)CCNC(=O)COc1ccccc1C(CC)C
• InChI: InChI=1S/C18H25N3O3/c1-4-13(3)14-8-6-7-9-15(14)23-12-17(22)19-11-10-18-20-16(5-2)21-24-18/h6-9,13H,4-5,10-12H2,1-3H3,(H,19,22)
• InChIKey: IVCKSTPHKVOUSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(butan-2-yl)phenoxy]-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[2-(sec-butyl)phenoxy]acetamide
• 别名: 2-(2-sec-butylphenoxy)-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Log P: 3.4575992
• 摩尔折射率: 92.6229 cm^3
• 极化性: 35.189022 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.761377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.457599
• LogD (pH = 7.4): 3.457599

Provided by Chembridge

• Log P: 2.4
• LOG S: -3.66
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1