[4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-oxazepan-6-yl]methanol

• ChemBase编号: 697799
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C17H21N3O3/c1-11-12(2)19-16-7-14(3-4-15(16)18-11)17(22)20-5-6-23-10-13(8-20)9-21/h3-4,7,13,21H,5-6,8-10H2,1-2H3
• InChIKey: VHFYGKKUIOVHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-oxazepan-6-yl]methanol
• IUPAC传统名: [4-(2,3-dimethylquinoxaline-6-carbonyl)-1,4-oxazepan-6-yl]methanol
• 别名: {4-[(2,3-dimethylquinoxalin-6-yl)carbonyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0049187317
• LogD (pH = 7.4): 0.0049935556
• Log P: 0.004994515
• 摩尔折射率: 85.4294 cm^3
• 极化性: 34.04815 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.31
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2