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

• ChemBase编号: 418744
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCOc2c(C1)cc(cc2O)c1ccccn1
• InChI: InChI=1S/C23H24N2O3/c1-2-27-22-9-4-3-7-17(22)15-25-11-12-28-23-19(16-25)13-18(14-21(23)26)20-8-5-6-10-24-20/h3-10,13-14,26H,2,11-12,15-16H2,1H3
• InChIKey: KFMIBTOZNPCQIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4556875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.784586
• LogD (pH = 7.4): 3.939756
• Log P: 4.020894
• 摩尔折射率: 109.5075 cm^3
• 极化性: 43.801617 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.14
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3