4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{[1-(2-methylpropyl)cyclobutyl]methyl}butanamide

• ChemBase编号: 421061
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(nc(on1)CCCC(=O)NCC1(CC(C)C)CCC1)c1occc1
• Canonical SMILES: CC(CC1(CCC1)CNC(=O)CCCc1onc(n1)c1ccco1)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)12-19(9-5-10-19)13-20-16(23)7-3-8-17-21-18(22-25-17)15-6-4-11-24-15/h4,6,11,14H,3,5,7-10,12-13H2,1-2H3,(H,20,23)
• InChIKey: HYVUBZFBASVWLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{[1-(2-methylpropyl)cyclobutyl]methyl}butanamide
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-{[1-(2-methylpropyl)cyclobutyl]methyl}butanamide
• 别名: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[(1-isobutylcyclobutyl)methyl]butanamide

理论计算性质

JChem

• 摩尔折射率: 105.8217 cm^3
• 极化性: 37.02952 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.279091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8279858
• LogD (pH = 7.4): 3.8279858
• Log P: 3.8279858

Provided by Chembridge

• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.72