2-(2,4-dichlorophenoxy)-N-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 440534
• 分子式: C15H17Cl2N3O3
• 平均质量: 358.21978
• 单一同位素质量: 357.06469678
• SMILES: n1c(onc1C(C)C)C(NC(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: O=C(NC(c1onc(n1)C(C)C)C)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H17Cl2N3O3/c1-8(2)14-19-15(23-20-14)9(3)18-13(21)7-22-12-5-4-10(16)6-11(12)17/h4-6,8-9H,7H2,1-3H3,(H,18,21)
• InChIKey: TZUQXADTHSQNJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.488248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8081322
• LogD (pH = 7.4): 3.8078125
• Log P: 3.8081362
• 摩尔折射率: 87.8097 cm^3
• 极化性: 33.627987 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.7
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6