4-(2,2-dimethylcyclopropanecarbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 545013
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: C1(C(C1)(C)C)C(=O)N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(C1CC1(C)C)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H25NO3/c1-14-6-4-5-7-17(14)15-10-16-13-23(21(25)18-12-22(18,2)3)8-9-26-20(16)19(24)11-15/h4-7,10-11,18,24H,8-9,12-13H2,1-3H3
• InChIKey: OKNUFSJYCOSYCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethylcyclopropanecarbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2,2-dimethylcyclopropanecarbonyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2,2-dimethylcyclopropyl)carbonyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.644263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0362535
• LogD (pH = 7.4): 4.033834
• Log P: 4.0362844
• 摩尔折射率: 101.9473 cm^3
• 极化性: 40.65338 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: 3.78
• LOG S: -4.99
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2