2-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-1,3-benzoxazole

• ChemBase编号: 376956
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c1(nc(on1)CN1CC(c2nc3c(o2)cccc3)CCC1)c1sccc1
• Canonical SMILES: C1CN(Cc2onc(n2)c2cccs2)CC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H18N4O2S/c1-2-7-15-14(6-1)20-19(24-15)13-5-3-9-23(11-13)12-17-21-18(22-25-17)16-8-4-10-26-16/h1-2,4,6-8,10,13H,3,5,9,11-12H2
• InChIKey: PTVUZOLYUDEJPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC传统名: 2-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• 别名: 2-(1-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8903819
• LogD (pH = 7.4): 3.5541544
• Log P: 3.941513
• 摩尔折射率: 109.5928 cm^3
• 极化性: 39.24838 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.77
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4