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

• ChemBase编号: 766253
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)CCCc1nc(no1)c1occc1)C
• Canonical SMILES: O=C(NC(c1nncn1C(C)C)C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C17H22N6O3/c1-11(2)23-10-18-21-17(23)12(3)19-14(24)7-4-8-15-20-16(22-26-15)13-6-5-9-25-13/h5-6,9-12H,4,7-8H2,1-3H3,(H,19,24)
• InChIKey: WFFOENRHIWIJMS-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-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}butanamide
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]butanamide
• 别名: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 12.430511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.216737
• LogD (pH = 7.4): 1.2168382
• Log P: 1.2168432
• 摩尔折射率: 106.7986 cm^3
• 极化性: 35.90092 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: -0.19
• LOG S: -2.96
• 极化表面积: 111.87 Å^2
• 可自由旋转的化学键: 8