3-(2-{3-[(naphthalen-1-ylformamido)methyl]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 741351
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: [O-]c1on[n+](c1)CC(=O)N1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H22N4O4/c26-19(13-25-14-20(27)29-23-25)24-10-4-5-15(12-24)11-22-21(28)18-9-3-7-16-6-1-2-8-17(16)18/h1-3,6-9,14-15H,4-5,10-13H2,(H-,22,23,27,28)
• InChIKey: RZCPTXSDWPHSFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[(naphthalen-1-ylformamido)methyl]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-(2-{3-[(naphthalen-1-ylformamido)methyl]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-(2-{3-[(1-naphthoylamino)methyl]-1-piperidinyl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.7568626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6185384
• LogD (pH = 7.4): -2.618539
• Log P: -2.6608212
• 摩尔折射率: 137.9621 cm^3
• 极化性: 41.190243 Å^3
• 极化表面积: 102.38 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: 1
• Log P: 1.03
• LOG S: -2.97
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 6