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

• ChemBase编号: 779232
• 分子式: C15H15Cl2N3O3
• 平均质量: 356.2039
• 单一同位素质量: 355.04904672
• SMILES: n1c(onc1C1CC1)C(NC(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: O=C(NC(c1onc(n1)C1CC1)C)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H15Cl2N3O3/c1-8(15-19-14(20-23-15)9-2-3-9)18-13(21)7-22-12-5-4-10(16)6-11(12)17/h4-6,8-9H,2-3,7H2,1H3,(H,18,21)
• InChIKey: NVIOALKIBGRHMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.3377018
• 摩尔折射率: 86.0075 cm^3
• 极化性: 32.922295 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
• Acid pKa: 10.400411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3376968
• LogD (pH = 7.4): 3.3373055

Provided by Chembridge

• Log P: 2.47
• LOG S: -3.91
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1