4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-indol-1-yl)propan-2-yl]butanamide

• ChemBase编号: 359115
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nc(on1)CCCC(=O)NC(Cn1ccc2c1cccc2)C)c1occc1
• Canonical SMILES: CC(Cn1ccc2c1cccc2)NC(=O)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C21H22N4O3/c1-15(14-25-12-11-16-6-2-3-7-17(16)25)22-19(26)9-4-10-20-23-21(24-28-20)18-8-5-13-27-18/h2-3,5-8,11-13,15H,4,9-10,14H2,1H3,(H,22,26)
• InChIKey: PPVIJRLYXXMWPB-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-(1H-indol-1-yl)propan-2-yl]butanamide
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[1-(indol-1-yl)propan-2-yl]butanamide
• 别名: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-indol-1-yl)-1-methylethyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.135264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6317325
• LogD (pH = 7.4): 3.6317325
• Log P: 3.6317325
• 摩尔折射率: 115.621 cm^3
• 极化性: 41.489994 Å^3
• 极化表面积: 86.09 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: 3.09
• LOG S: -4.6
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 8