3-({3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-4H-chromen-4-one

• ChemBase编号: 702791
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CC(c2nc(no2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)Cc1coc2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H25N3O3/c1-14(2)10-19-22-21(27-23-19)15-6-5-9-24(11-15)12-16-13-26-18-8-4-3-7-17(18)20(16)25/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3
• InChIKey: CGDKVXDFXNXXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-4H-chromen-4-one
• IUPAC传统名: 3-({3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)chromen-4-one
• 别名: 3-{[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9782878
• LogD (pH = 7.4): 3.4994597
• Log P: 3.7329566
• 摩尔折射率: 104.2466 cm^3
• 极化性: 39.37288 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.81
• LOG S: -3.27
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5