4-methyl-3-oxo-N-(2-oxoazepan-3-yl)-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 845391
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)NC1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C16H18N4O3/c1-20-12-8-3-2-6-10(12)18-13(16(20)23)15(22)19-11-7-4-5-9-17-14(11)21/h2-3,6,8,11H,4-5,7,9H2,1H3,(H,17,21)(H,19,22)
• InChIKey: ZGWBHWUFTDFZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-oxo-N-(2-oxoazepan-3-yl)-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: 4-methyl-3-oxo-N-(2-oxoazepan-3-yl)quinoxaline-2-carboxamide
• 别名: 4-methyl-3-oxo-N-(2-oxoazepan-3-yl)-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.639451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4263878
• LogD (pH = 7.4): 0.42636594
• Log P: 0.4263881
• 摩尔折射率: 85.2751 cm^3
• 极化性: 31.65645 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.06
• LOG S: -1.9
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 2