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

• ChemBase编号: 701034
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(C(=O)C(OC)(C)C)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: COC(C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C)(C)C
• InChI: InChI=1S/C21H25NO4/c1-14-7-5-6-8-17(14)15-11-16-13-22(20(24)21(2,3)25-4)9-10-26-19(16)18(23)12-15/h5-8,11-12,23H,9-10,13H2,1-4H3
• InChIKey: KFSCZNLKPZCZOT-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-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxy-2-methylpropan-1-one
• 别名: 4-(2-methoxy-2-methylpropanoyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.6442585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4967997
• LogD (pH = 7.4): 3.49438
• Log P: 3.4968307
• 摩尔折射率: 101.185 cm^3
• 极化性: 40.218086 Å^3
• 极化表面积: 59.0 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: 2.97
• LOG S: -4.33
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3