2,3-dimethyl-6-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}quinoxaline

• ChemBase编号: 540204
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(onc1CC1CCN(CC1)C)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H23N5O/c1-12-13(2)21-17-11-15(4-5-16(17)20-12)19-22-18(23-25-19)10-14-6-8-24(3)9-7-14/h4-5,11,14H,6-10H2,1-3H3
• InChIKey: FXCBEIGKJSALTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}quinoxaline
• IUPAC传统名: 2,3-dimethyl-6-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}quinoxaline
• 别名: 2,3-dimethyl-6-{3-[(1-methyl-4-piperidinyl)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): -0.4919012
• LogD (pH = 7.4): 1.2156096
• Log P: 2.6816907
• 摩尔折射率: 107.2769 cm^3
• 极化性: 38.59274 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.11
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3