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

• ChemBase编号: 506508
• 分子式: C15H15Cl2N3O3
• 平均质量: 356.2039
• 单一同位素质量: 355.04904672
• SMILES: n1c(noc1CN(C(=O)COc1c(cc(cc1)Cl)Cl)C)C1CC1
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C15H15Cl2N3O3/c1-20(7-13-18-15(19-23-13)9-2-3-9)14(21)8-22-12-5-4-10(16)6-11(12)17/h4-6,9H,2-3,7-8H2,1H3
• InChIKey: KKGSAROHBFPARN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.536844
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0487928
• LogD (pH = 7.4): 3.0487928
• Log P: 3.0487928
• 摩尔折射率: 86.4103 cm^3
• 极化性: 32.92246 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 1.71
• LOG S: -3.26
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6