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

• ChemBase编号: 757234
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C(=O)Cc2cnccc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)Cc1cccnc1
• InChI: InChI=1S/C23H22N2O3/c1-16-5-2-3-7-20(16)18-12-19-15-25(9-10-28-23(19)21(26)13-18)22(27)11-17-6-4-8-24-14-17/h2-8,12-14,26H,9-11,15H2,1H3
• InChIKey: MRSREPMJBOWGHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.64427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2050247
• LogD (pH = 7.4): 3.282492
• Log P: 3.2860894
• 摩尔折射率: 108.0894 cm^3
• 极化性: 42.708008 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: 2.62
• LOG S: -2.87
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3