2,3-dimethyl-N-[2-(pyridin-3-yl)ethyl]quinoxaline-6-carboxamide

• ChemBase编号: 353629
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCCc1cnccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCc1cccnc1
• InChI: InChI=1S/C18H18N4O/c1-12-13(2)22-17-10-15(5-6-16(17)21-12)18(23)20-9-7-14-4-3-8-19-11-14/h3-6,8,10-11H,7,9H2,1-2H3,(H,20,23)
• InChIKey: ASEYYYCEQWANRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[2-(pyridin-3-yl)ethyl]quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[2-(pyridin-3-yl)ethyl]quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-[2-(3-pyridinyl)ethyl]-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.809566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3406285
• LogD (pH = 7.4): 1.4302905
• Log P: 1.431597
• 摩尔折射率: 87.8192 cm^3
• 极化性: 34.80263 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 1.43
• LOG S: -1.36
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4