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

• ChemBase编号: 855060
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(C(=O)C(C)(C)C)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H25NO3/c1-14-7-5-6-8-17(14)15-11-16-13-22(20(24)21(2,3)4)9-10-25-19(16)18(23)12-15/h5-8,11-12,23H,9-10,13H2,1-4H3
• InChIKey: WLMBRQCMQLQSPI-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]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,2-dimethylpropan-1-one
• 别名: 4-(2,2-dimethylpropanoyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.644262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4689274
• LogD (pH = 7.4): 4.466508
• Log P: 4.4689584
• 摩尔折射率: 99.2268 cm^3
• 极化性: 39.54412 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.76
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2