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

• ChemBase编号: 707757
• 分子式: C22H21FN2O3
• 平均质量: 380.4121432
• 单一同位素质量: 380.15362076
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCOc2c(C1)cc(cc2O)c1ccccn1
• InChI: InChI=1S/C22H21FN2O3/c1-27-18-6-5-15(19(23)12-18)13-25-8-9-28-22-17(14-25)10-16(11-21(22)26)20-4-2-3-7-24-20/h2-7,10-12,26H,8-9,13-14H2,1H3
• InChIKey: SYUOOJCNNYBJMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.092377
• LogD (pH = 7.4): 3.7817907
• Log P: 3.8067882
• 摩尔折射率: 104.9753 cm^3
• 极化性: 41.57343 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.85
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3