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

• ChemBase编号: 826631
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C23H22N2O3/c1-2-16-6-3-4-8-20(16)23(27)25-10-11-28-22-19(15-25)12-18(13-21(22)26)17-7-5-9-24-14-17/h3-9,12-14,26H,2,10-11,15H2,1H3
• InChIKey: DKXIJGPMTDHBDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.60128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.691088
• LogD (pH = 7.4): 3.7469735
• Log P: 3.7504928
• 摩尔折射率: 108.639 cm^3
• 极化性: 42.492176 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.92
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3