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

• ChemBase编号: 320573
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)Cc2cc(ccc2)C)C1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C23H22N2O3/c1-16-4-2-5-17(10-16)11-22(27)25-8-9-28-23-20(15-25)12-19(13-21(23)26)18-6-3-7-24-14-18/h2-7,10,12-14,26H,8-9,11,15H2,1H3
• InChIKey: KTAUUMQHCRWPQR-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-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-methylphenyl)ethanone
• 别名: 4-[(3-methylphenyl)acetyl]-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): 3.2266848
• LogD (pH = 7.4): 3.2825704
• Log P: 3.2860894
• 摩尔折射率: 108.0894 cm^3
• 极化性: 42.71315 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: 2.82
• LOG S: -4.34
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3