6-(2-methyl-1,4-oxazepane-4-carbonyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 606653
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N1CC(OCCC1)C)cc2
• Canonical SMILES: CC1OCCCN(C1)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C15H17N3O4/c1-9-8-18(5-2-6-22-9)15(21)10-3-4-11-12(7-10)17-14(20)13(19)16-11/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,19)(H,17,20)
• InChIKey: NKWZXQILSXXTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methyl-1,4-oxazepane-4-carbonyl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-(2-methyl-1,4-oxazepane-4-carbonyl)-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-[(2-methyl-1,4-oxazepan-4-yl)carbonyl]-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 10.029656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1876208
• LogD (pH = 7.4): 0.1866662
• Log P: 0.18763314
• 摩尔折射率: 82.1657 cm^3
• 极化性: 29.611158 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.9
• LOG S: -1.95
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 1