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

• ChemBase编号: 743086
• 分子式: C15H18ClN3O2
• 平均质量: 307.77532
• 单一同位素质量: 307.10875451
• SMILES: n1nc(oc1CNC(=O)CCCc1ccc(Cl)cc1)CC
• Canonical SMILES: CCc1nnc(o1)CNC(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H18ClN3O2/c1-2-14-18-19-15(21-14)10-17-13(20)5-3-4-11-6-8-12(16)9-7-11/h6-9H,2-5,10H2,1H3,(H,17,20)
• InChIKey: BUUBRPVYXQSJOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.027917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1235893
• LogD (pH = 7.4): 2.1235805
• Log P: 2.1235895
• 摩尔折射率: 82.0241 cm^3
• 极化性: 30.95616 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.49
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7