4-cyclobutaneamido-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

• ChemBase编号: 369463
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: n1nc(oc1CNC(=O)c1ccc(NC(=O)C2CCC2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)C1CCC1)NCc1nnc(o1)C
• InChI: InChI=1S/C16H18N4O3/c1-10-19-20-14(23-10)9-17-15(21)12-5-7-13(8-6-12)18-16(22)11-3-2-4-11/h5-8,11H,2-4,9H2,1H3,(H,17,21)(H,18,22)
• InChIKey: ZOLSDHXCHWVKEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.4204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4117813
• LogD (pH = 7.4): 0.41178107
• Log P: 0.41178146
• 摩尔折射率: 86.2022 cm^3
• 极化性: 31.210531 Å^3
• 极化表面积: 97.12 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: 2
• Log P: -0.37
• LOG S: -2.48
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5