4-[(2,6-difluorophenyl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 512702
• 分子式: C21H18F2N2O2
• 平均质量: 368.3766264
• 单一同位素质量: 368.13363427
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(Cc1c(F)cccc1F)C2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1c(F)cccc1F)c1cccnc1
• InChI: InChI=1S/C21H18F2N2O2/c22-18-4-1-5-19(23)17(18)13-25-7-8-27-21-16(12-25)9-15(10-20(21)26)14-3-2-6-24-11-14/h1-6,9-11,26H,7-8,12-13H2
• InChIKey: TYIQCYNCGGIQLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-difluorophenyl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2,6-difluorophenyl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2,6-difluorobenzyl)-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.602755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.259018
• LogD (pH = 7.4): 3.7091286
• Log P: 3.721311
• 摩尔折射率: 99.1005 cm^3
• 极化性: 38.708595 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: 3.7
• LOG S: -3.88
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3