2-{[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol

• ChemBase编号: 682848
• 分子式: C29H30N2O5
• 平均质量: 486.5589
• 单一同位素质量: 486.21547207
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)Cc1c(O)cccc1)C)c(ccc2OC)OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccccc1O)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C29H30N2O5/c1-18-13-22(30-28-25(34-3)10-9-24(33-2)27(18)28)20-14-21-17-31(16-19-7-5-6-8-23(19)32)11-12-36-29(21)26(15-20)35-4/h5-10,13-15,32H,11-12,16-17H2,1-4H3
• InChIKey: DCDCTBJNWMGETD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol
• IUPAC传统名: 2-{[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}phenol
• 别名: 2-{[7-(5,8-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.876706
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8441746
• LogD (pH = 7.4): 4.5606694
• Log P: 4.8585835
• 摩尔折射率: 138.8047 cm^3
• 极化性: 56.277733 Å^3
• 极化表面积: 73.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.9
• LOG S: -5.34
• 极化表面积: 73.28 Å^2
• 可自由旋转的化学键: 3