3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 461749
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C15H17N3O4/c1-17-12-5-3-2-4-11(12)16-13(14(17)20)15(21)18-6-7-22-9-10(19)8-18/h2-5,10,19H,6-9H2,1H3
• InChIKey: VDESUXDJQGSMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-(6-hydroxy-1,4-oxazepane-4-carbonyl)-1-methylquinoxalin-2-one
• 别名: 3-[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]-1-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.078299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15581048
• LogD (pH = 7.4): -0.15581049
• Log P: -0.15581039
• 摩尔折射率: 80.518 cm^3
• 极化性: 29.942125 Å^3
• 极化表面积: 82.44 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: 5
• 质子供体: 1
• Log P: -1.55
• LOG S: -1.4
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 1