4-cyclobutaneamido-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 570464
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1oc(cc1CC(C)C)CNC(=O)c1ccc(NC(=O)C2CCC2)cc1
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)c1ccc(cc1)NC(=O)C1CCC1)C
• InChI: InChI=1S/C20H25N3O3/c1-13(2)10-17-11-18(26-23-17)12-21-19(24)15-6-8-16(9-7-15)22-20(25)14-4-3-5-14/h6-9,11,13-14H,3-5,10,12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: HPEXJHHANXFTFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.428824
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0821478
• LogD (pH = 7.4): 3.0821505
• Log P: 3.082151
• 摩尔折射率: 101.1964 cm^3
• 极化性: 37.552944 Å^3
• 极化表面积: 84.23 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: 2
• Log P: 2.76
• LOG S: -4.15
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7