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

• ChemBase编号: 609323
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(noc1C)CC1CCN(Cc2nc3c(nc2C)cccc3)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C19H23N5O/c1-13-18(22-17-6-4-3-5-16(17)20-13)12-24-9-7-15(8-10-24)11-19-21-14(2)25-23-19/h3-6,15H,7-12H2,1-2H3
• InChIKey: VAMGVHQZMBHTJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37304747
• LogD (pH = 7.4): 2.0721283
• Log P: 2.5225747
• 摩尔折射率: 96.1149 cm^3
• 极化性: 37.890617 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: 1.61
• LOG S: -2.03
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4