4-(2-methylquinolin-4-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 396644
• 分子式: C24H21N3O2
• 平均质量: 383.44244
• 单一同位素质量: 383.16337693
• SMILES: N1(c2c3c(nc(c2)C)cccc3)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Cc1nc2ccccc2c(c1)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C24H21N3O2/c1-16-11-22(20-6-2-3-7-21(20)26-16)27-9-10-29-24-19(15-27)12-18(13-23(24)28)17-5-4-8-25-14-17/h2-8,11-14,28H,9-10,15H2,1H3
• InChIKey: PAHXDMLNGIOCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylquinolin-4-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2-methylquinolin-4-yl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2-methylquinolin-4-yl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.648202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0433192
• LogD (pH = 7.4): 2.7161694
• Log P: 3.636148
• 摩尔折射率: 113.0664 cm^3
• 极化性: 45.633713 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.0
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2