N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzamide

• ChemBase编号: 505675
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(noc1CC)CNC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1
• Canonical SMILES: CCc1onc(n1)CNC(=O)c1ccc(cc1)OCC(=O)N1CCCCC1
• InChI: InChI=1S/C19H24N4O4/c1-2-17-21-16(22-27-17)12-20-19(25)14-6-8-15(9-7-14)26-13-18(24)23-10-4-3-5-11-23/h6-9H,2-5,10-13H2,1H3,(H,20,25)
• InChIKey: TZXMAUHLZDDPAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzamide
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-[2-oxo-2-(piperidin-1-yl)ethoxy]benzamide
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.615211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6627614
• LogD (pH = 7.4): 1.6627616
• Log P: 1.6627616
• 摩尔折射率: 100.1455 cm^3
• 极化性: 37.428135 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.01
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7