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

• ChemBase编号: 581983
• 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)Cc2ccncc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)Cc1ccncc1
• InChI: InChI=1S/C23H22N2O3/c1-16-4-2-3-5-20(16)18-13-19-15-25(10-11-28-23(19)21(26)14-18)22(27)12-17-6-8-24-9-7-17/h2-9,13-14,26H,10-12,15H2,1H3
• InChIKey: CRORXIZJMOQAAB-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-4-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-4-yl)ethanone
• 别名: 7-(2-methylphenyl)-4-(pyridin-4-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.644274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.172735
• LogD (pH = 7.4): 3.2819548
• Log P: 3.2860894
• 摩尔折射率: 108.0894 cm^3
• 极化性: 42.707794 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