1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylpropan-1-one

• ChemBase编号: 514239
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: N1(C(=O)C(c2ccccc2)C)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C23H22N2O3/c1-16(17-6-3-2-4-7-17)23(27)25-10-11-28-22-20(15-25)12-19(13-21(22)26)18-8-5-9-24-14-18/h2-9,12-14,16,26H,10-11,15H2,1H3
• InChIKey: PHVABCUYMSIJIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylpropan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylpropan-1-one
• 别名: 4-(2-phenylpropanoyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2562497
• LogD (pH = 7.4): 3.3121352
• Log P: 3.3156545
• 摩尔折射率: 107.6227 cm^3
• 极化性: 42.791817 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: 2.71
• LOG S: -4.24
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3