N-ethyl-N-(pyridin-4-ylmethyl)quinoxaline-5-carboxamide

• ChemBase编号: 438650
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c1(C(=O)N(Cc2ccncc2)CC)c2nccnc2ccc1
• Canonical SMILES: CCN(C(=O)c1cccc2c1nccn2)Cc1ccncc1
• InChI: InChI=1S/C17H16N4O/c1-2-21(12-13-6-8-18-9-7-13)17(22)14-4-3-5-15-16(14)20-11-10-19-15/h3-11H,2,12H2,1H3
• InChIKey: ZJQACWAFQGSQPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(pyridin-4-ylmethyl)quinoxaline-5-carboxamide
• IUPAC传统名: N-ethyl-N-(pyridin-4-ylmethyl)quinoxaline-5-carboxamide
• 别名: N-ethyl-N-(pyridin-4-ylmethyl)quinoxaline-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.351075
• LogD (pH = 7.4): 1.4590598
• Log P: 1.4606794
• 摩尔折射率: 83.5265 cm^3
• 极化性: 33.12021 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: -0.43
• LOG S: -0.97
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4