4-cyclobutaneamido-N-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

• ChemBase编号: 611773
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: n1c(noc1CCNC(=O)c1ccc(NC(=O)C2CCC2)cc1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(cc1)C(=O)NCCc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C23H24N4O3/c1-15-5-7-16(8-6-15)21-26-20(30-27-21)13-14-24-22(28)18-9-11-19(12-10-18)25-23(29)17-3-2-4-17/h5-12,17H,2-4,13-14H2,1H3,(H,24,28)(H,25,29)
• InChIKey: RWSYJGOYUDNBDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.44966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2105985
• LogD (pH = 7.4): 4.210598
• Log P: 4.2105985
• 摩尔折射率: 126.6037 cm^3
• 极化性: 43.264572 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.63
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7