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

• ChemBase编号: 670461
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C1CCC1
• InChI: InChI=1S/C21H23NO3/c1-14-5-2-3-8-18(14)16-11-17-13-22(21(24)15-6-4-7-15)9-10-25-20(17)19(23)12-16/h2-3,5,8,11-12,15,23H,4,6-7,9-10,13H2,1H3
• InChIKey: UMPDYJNABDAZGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutanecarbonyl-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-cyclobutanecarbonyl-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(cyclobutylcarbonyl)-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): 3.893756
• LogD (pH = 7.4): 3.8913364
• Log P: 3.8937871
• 摩尔折射率: 97.5246 cm^3
• 极化性: 38.808342 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: 3.31
• LOG S: -4.49
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2