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

• ChemBase编号: 525374
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(noc1CCC)CN(C(=O)c1ccc(NC(=O)C2CCC2)cc1)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1ccc(cc1)NC(=O)C1CCC1)CC
• InChI: InChI=1S/C20H26N4O3/c1-3-6-18-22-17(23-27-18)13-24(4-2)20(26)15-9-11-16(12-10-15)21-19(25)14-7-5-8-14/h9-12,14H,3-8,13H2,1-2H3,(H,21,25)
• InChIKey: HFVXSOJYNJOHPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.454624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3312516
• LogD (pH = 7.4): 3.3312514
• Log P: 3.3312516
• 摩尔折射率: 104.9496 cm^3
• 极化性: 38.539177 Å^3
• 极化表面积: 88.33 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: 2.4
• LOG S: -3.95
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8