N-[(2-methylphenyl)methyl]quinoxaline-6-carboxamide

• ChemBase编号: 773032
• 分子式: C17H15N3O
• 平均质量: 277.3205
• 单一同位素质量: 277.12151212
• SMILES: C(=O)(c1cc2nccnc2cc1)NCc1c(C)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)NCc1ccccc1C
• InChI: InChI=1S/C17H15N3O/c1-12-4-2-3-5-14(12)11-20-17(21)13-6-7-15-16(10-13)19-9-8-18-15/h2-10H,11H2,1H3,(H,20,21)
• InChIKey: IXLVCYLNLHLIKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]quinoxaline-6-carboxamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]quinoxaline-6-carboxamide
• 别名: N-(2-methylbenzyl)-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.795858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6112714
• LogD (pH = 7.4): 2.611289
• Log P: 2.6112893
• 摩尔折射率: 81.0793 cm^3
• 极化性: 32.11423 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.28
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3