4-(4-chlorophenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}butanamide

• ChemBase编号: 472537
• 分子式: C15H18ClN3O3
• 平均质量: 323.77472
• 单一同位素质量: 323.10366913
• SMILES: c1(nonc1C)OCCNC(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCCOc1nonc1C)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H18ClN3O3/c1-11-15(19-22-18-11)21-10-9-17-14(20)4-2-3-12-5-7-13(16)8-6-12/h5-8H,2-4,9-10H2,1H3,(H,17,20)
• InChIKey: PYRVKPBOKOXTBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}butanamide
• 别名: 4-(4-chlorophenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.254563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4796321
• LogD (pH = 7.4): 2.4796321
• Log P: 2.4796321
• 摩尔折射率: 83.9191 cm^3
• 极化性: 31.681442 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.74
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8