1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyquinoxalin-2-yl)propan-1-one

• ChemBase编号: 706239
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N1CC(O)COCC1)OC
• Canonical SMILES: COc1nc2ccccc2nc1CCC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C17H21N3O4/c1-23-17-15(18-13-4-2-3-5-14(13)19-17)6-7-16(22)20-8-9-24-11-12(21)10-20/h2-5,12,21H,6-11H2,1H3
• InChIKey: RBYBIDNADOJBDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyquinoxalin-2-yl)propan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyquinoxalin-2-yl)propan-1-one
• 别名: 4-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48366654
• LogD (pH = 7.4): 0.48367152
• Log P: 0.48367167
• 摩尔折射率: 86.3645 cm^3
• 极化性: 35.10757 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.45
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 4