4-[(3-methylquinoxalin-2-yl)methyl]-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 391952
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1nc2c(nc1C)cccc2
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCOc2c(C1)cc(cc2O)c1ccccn1
• InChI: InChI=1S/C24H22N4O2/c1-16-22(27-21-8-3-2-7-20(21)26-16)15-28-10-11-30-24-18(14-28)12-17(13-23(24)29)19-6-4-5-9-25-19/h2-9,12-13,29H,10-11,14-15H2,1H3
• InChIKey: BUACSZKWXRPNGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylquinoxalin-2-yl)methyl]-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(3-methylquinoxalin-2-yl)methyl]-7-(pyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(3-methyl-2-quinoxalinyl)methyl]-7-(2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.454867
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.664869
• LogD (pH = 7.4): 3.3365192
• Log P: 3.3604321
• 摩尔折射率: 113.7574 cm^3
• 极化性: 46.96688 Å^3
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.42
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 3