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

• ChemBase编号: 313796
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(onc1CNC(=O)c1cc(C2CNCCC2)ccc1)c1occc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H20N4O3/c24-18(14-5-1-4-13(10-14)15-6-2-8-20-11-15)21-12-17-22-19(26-23-17)16-7-3-9-25-16/h1,3-5,7,9-10,15,20H,2,6,8,11-12H2,(H,21,24)
• InChIKey: ADVWZERKIQRONE-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-(piperidin-3-yl)benzamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(piperidin-3-yl)benzamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.559272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0931358
• LogD (pH = 7.4): -0.25117177
• Log P: 2.2416031
• 摩尔折射率: 107.609 cm^3
• 极化性: 36.80918 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.37
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 5