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

• ChemBase编号: 851501
• 分子式: C12H11Cl2N3O3
• 平均质量: 316.14004
• 单一同位素质量: 315.01774659
• SMILES: n1nc(oc1CNC(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: O=C(NCc1nnc(o1)C)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H11Cl2N3O3/c1-7-16-17-12(20-7)5-15-11(18)6-19-10-3-2-8(13)4-9(10)14/h2-4H,5-6H2,1H3,(H,15,18)
• InChIKey: YXNNGHIXQPDPGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.352587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82051927
• LogD (pH = 7.4): 0.8200958
• Log P: 0.8205247
• 摩尔折射率: 74.2402 cm^3
• 极化性: 28.172123 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.34
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5