4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]butanamide

• ChemBase编号: 629499
• 分子式: C15H18N6O3
• 平均质量: 330.34182
• 单一同位素质量: 330.14403847
• SMILES: c1(nc(on1)CCCC(=O)NCCn1nnc(c1)C)c1occc1
• Canonical SMILES: O=C(NCCn1nnc(c1)C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C15H18N6O3/c1-11-10-21(20-18-11)8-7-16-13(22)5-2-6-14-17-15(19-24-14)12-4-3-9-23-12/h3-4,9-10H,2,5-8H2,1H3,(H,16,22)
• InChIKey: KODSJBOQHNRLSM-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-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]butanamide
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]butanamide
• 别名: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.692781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90654254
• LogD (pH = 7.4): 0.906548
• Log P: 0.9065481
• 摩尔折射率: 107.0709 cm^3
• 极化性: 32.24605 Å^3
• 极化表面积: 111.87 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: 7
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.06
• 极化表面积: 111.87 Å^2
• 可自由旋转的化学键: 8