N-[4-methyl-3-(3-methylbenzamido)phenyl]quinoxaline-5-carboxamide

• ChemBase编号: 652901
• 分子式: C24H20N4O2
• 平均质量: 396.4412
• 单一同位素质量: 396.1586259
• SMILES: c1(C(=O)Nc2cc(NC(=O)c3cc(ccc3)C)c(cc2)C)c2nccnc2ccc1
• Canonical SMILES: Cc1cccc(c1)C(=O)Nc1cc(ccc1C)NC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C24H20N4O2/c1-15-5-3-6-17(13-15)23(29)28-21-14-18(10-9-16(21)2)27-24(30)19-7-4-8-20-22(19)26-12-11-25-20/h3-14H,1-2H3,(H,27,30)(H,28,29)
• InChIKey: TZJYYMJNQPGSNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-3-(3-methylbenzamido)phenyl]quinoxaline-5-carboxamide
• IUPAC传统名: N-[4-methyl-3-(3-methylbenzamido)phenyl]quinoxaline-5-carboxamide
• 别名: N-{4-methyl-3-[(3-methylbenzoyl)amino]phenyl}quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.226698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5096884
• LogD (pH = 7.4): 4.5096846
• Log P: 4.5096908
• 摩尔折射率: 118.5998 cm^3
• 极化性: 44.823875 Å^3
• 极化表面积: 83.98 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: 2
• Log P: 3.33
• LOG S: -4.94
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4