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

• ChemBase编号: 708230
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(noc1C)c1ccc(CNC(=O)CCN2CCCCCCC2)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)c1noc(n1)C)CCN1CCCCCCC1
• InChI: InChI=1S/C20H28N4O2/c1-16-22-20(23-26-16)18-9-7-17(8-10-18)15-21-19(25)11-14-24-12-5-3-2-4-6-13-24/h7-10H,2-6,11-15H2,1H3,(H,21,25)
• InChIKey: ZZHZYWKIWCOYCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.471277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5139933
• LogD (pH = 7.4): 0.41833332
• Log P: 3.083385
• 摩尔折射率: 113.9155 cm^3
• 极化性: 39.734016 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.79
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6