N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 447041
• 分子式: C18H15N5O4
• 平均质量: 365.3428
• 单一同位素质量: 365.11240399
• SMILES: n1c(onc1CNC(=O)CCc1nc(no1)c1ccccc1)c1occc1
• Canonical SMILES: O=C(NCc1noc(n1)c1ccco1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H15N5O4/c24-15(19-11-14-20-18(27-22-14)13-7-4-10-25-13)8-9-16-21-17(23-26-16)12-5-2-1-3-6-12/h1-7,10H,8-9,11H2,(H,19,24)
• InChIKey: GMPCGBRSNLLAFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.724435
• LogD (pH = 7.4): 2.7244318
• Log P: 2.7244353
• 摩尔折射率: 116.37 cm^3
• 极化性: 36.214222 Å^3
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.57
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 7