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

• ChemBase编号: 566808
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc(no1)CC1CCN(CC1)CCC)c1c2nccnc2ccc1
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1cccc2c1nccn2
• InChI: InChI=1S/C19H23N5O/c1-2-10-24-11-6-14(7-12-24)13-17-22-19(25-23-17)15-4-3-5-16-18(15)21-9-8-20-16/h3-5,8-9,14H,2,6-7,10-13H2,1H3
• InChIKey: QBEBTZPOSOXPFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33535093
• LogD (pH = 7.4): 1.1072252
• Log P: 3.123228
• 摩尔折射率: 107.3665 cm^3
• 极化性: 38.762096 Å^3
• 极化表面积: 67.94 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: 2.21
• LOG S: -2.54
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5