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

• ChemBase编号: 694310
• 分子式: C21H19FN2O2
• 平均质量: 350.3861632
• 单一同位素质量: 350.14305608
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCOc2c(C1)cc(cc2O)c1ccccn1
• InChI: InChI=1S/C21H19FN2O2/c22-18-5-3-4-15(10-18)13-24-8-9-26-21-17(14-24)11-16(12-20(21)25)19-6-1-2-7-23-19/h1-7,10-12,25H,8-9,13-14H2
• InChIKey: YWBSCUZWAAENJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.455387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8597255
• LogD (pH = 7.4): 3.9034944
• Log P: 3.9644594
• 摩尔折射率: 98.5121 cm^3
• 极化性: 39.06294 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: 3.77
• LOG S: -4.07
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3