N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]cyclobutanecarboxamide

• ChemBase编号: 385278
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: n1c(onc1C)c1cc(NC(=O)C2CCC2)ccc1
• Canonical SMILES: O=C(C1CCC1)Nc1cccc(c1)c1onc(n1)C
• InChI: InChI=1S/C14H15N3O2/c1-9-15-14(19-17-9)11-6-3-7-12(8-11)16-13(18)10-4-2-5-10/h3,6-8,10H,2,4-5H2,1H3,(H,16,18)
• InChIKey: YSJCYLUALUVQCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.6812105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8225276
• LogD (pH = 7.4): 2.822528
• Log P: 2.8225281
• 摩尔折射率: 83.2633 cm^3
• 极化性: 27.158836 Å^3

Provided by Chembridge

• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.8