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

• ChemBase编号: 575414
• 分子式: C21H18F2N2O2
• 平均质量: 368.3766264
• 单一同位素质量: 368.13363427
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2O)c1ccccn1)F
• InChI: InChI=1S/C21H18F2N2O2/c22-17-4-5-18(23)15(10-17)12-25-7-8-27-21-16(13-25)9-14(11-20(21)26)19-3-1-2-6-24-19/h1-6,9-11,26H,7-8,12-13H2
• InChIKey: BAGLQNYYZSAEBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6158395
• LogD (pH = 7.4): 4.092592
• Log P: 4.1071615
• 摩尔折射率: 98.7285 cm^3
• 极化性: 38.71093 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: 3.91
• LOG S: -4.32
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3