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

• ChemBase编号: 679963
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C(=O)CC(C)C)C1
• Canonical SMILES: CC(CC(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C
• InChI: InChI=1S/C21H25NO3/c1-14(2)10-20(24)22-8-9-25-21-17(13-22)11-16(12-19(21)23)18-7-5-4-6-15(18)3/h4-7,11-12,14,23H,8-10,13H2,1-3H3
• InChIKey: RLJYYHFWZWNGIV-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]-3-methylbutan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylbutan-1-one
• 别名: 4-(3-methylbutanoyl)-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): 4.101515
• LogD (pH = 7.4): 4.099095
• Log P: 4.101546
• 摩尔折射率: 99.3009 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.91
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3