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

• ChemBase编号: 489621
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1ccccn1
• InChI: InChI=1S/C22H22N2O2/c1-16-5-7-17(8-6-16)14-24-10-11-26-22-19(15-24)12-18(13-21(22)25)20-4-2-3-9-23-20/h2-9,12-13,25H,10-11,14-15H2,1H3
• InChIKey: POZYYTIHNZFKPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.458155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6044233
• LogD (pH = 7.4): 4.116085
• Log P: 4.335179
• 摩尔折射率: 103.3369 cm^3
• 极化性: 41.236248 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: 4.12
• LOG S: -4.27
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3