4-[(4-hydroxyphenyl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 355166
• 分子式: C23H23NO3
• 平均质量: 361.43362
• 单一同位素质量: 361.1677936
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C23H23NO3/c1-16-4-2-3-5-21(16)18-12-19-15-24(10-11-27-23(19)22(26)13-18)14-17-6-8-20(25)9-7-17/h2-9,12-13,25-26H,10-11,14-15H2,1H3
• InChIKey: UPDRXCQLIVHUTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.261758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2980874
• LogD (pH = 7.4): 4.6941867
• Log P: 4.8634357
• 摩尔折射率: 107.8467 cm^3
• 极化性: 42.723736 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 3.57
• LOG S: -3.3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 3