4-[(2,4-dimethylphenyl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 515975
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C23H24N2O2/c1-16-5-6-19(17(2)10-16)14-25-8-9-27-23-21(15-25)11-20(12-22(23)26)18-4-3-7-24-13-18/h3-7,10-13,26H,8-9,14-15H2,1-2H3
• InChIKey: XSHJXLJJRZAGTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dimethylphenyl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2,4-dimethylphenyl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2,4-dimethylbenzyl)-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.60815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3919418
• LogD (pH = 7.4): 4.08038
• Log P: 4.46275
• 摩尔折射率: 108.7501 cm^3
• 极化性: 43.000645 Å^3
• 极化表面积: 45.59 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: 4.36
• LOG S: -4.28
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3