2,3,5,6-tetramethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase编号: 610033
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(noc1CNC(=O)c1c(c(cc(c1C)C)C)C)CC(C)C
• Canonical SMILES: CC(Cc1noc(n1)CNC(=O)c1c(C)c(C)cc(c1C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-10(2)7-15-20-16(23-21-15)9-19-18(22)17-13(5)11(3)8-12(4)14(17)6/h8,10H,7,9H2,1-6H3,(H,19,22)
• InChIKey: CTNPUCTVFQXSNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,5,6-tetramethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.28487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.58749
• LogD (pH = 7.4): 4.58749
• Log P: 4.58749
• 摩尔折射率: 93.1545 cm^3
• 极化性: 34.053345 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.21
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5