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

• ChemBase编号: 780783
• 分子式: C16H17Cl2N3O3
• 平均质量: 370.23048
• 单一同位素质量: 369.06469678
• SMILES: n1c(noc1C1CCC1)CN(C(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C16H17Cl2N3O3/c1-21(8-14-19-16(24-20-14)10-3-2-4-10)15(22)9-23-13-6-5-11(17)7-12(13)18/h5-7,10H,2-4,8-9H2,1H3
• InChIKey: YEFXRRKGUQHQSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.541489
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.469032
• LogD (pH = 7.4): 3.469032
• Log P: 3.469032
• 摩尔折射率: 91.0113 cm^3
• 极化性: 34.74449 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: 2.66
• LOG S: -4.17
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6