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

• ChemBase编号: 643786
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(onc1C(C)C)C1CN(Cc2nc3c(nc2C)cccc3)CCC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C20H25N5O/c1-13(2)19-23-20(26-24-19)15-7-6-10-25(11-15)12-18-14(3)21-16-8-4-5-9-17(16)22-18/h4-5,8-9,13,15H,6-7,10-12H2,1-3H3
• InChIKey: GUQBIINTTJIEJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-({3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)quinoxaline
• IUPAC传统名: 2-{[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-3-methylquinoxaline
• 别名: 2-{[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-3-methylquinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5064311
• LogD (pH = 7.4): 3.2076933
• Log P: 3.6626372
• 摩尔折射率: 100.5872 cm^3
• 极化性: 39.733105 Å^3
• 极化表面积: 67.94 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: 2.31
• LOG S: -2.73
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4