7-(pyridin-2-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 351015
• 分子式: C22H19F3N2O2
• 平均质量: 400.3936696
• 单一同位素质量: 400.13986252
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccccc1C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C22H19F3N2O2/c23-22(24,25)18-6-2-1-5-15(18)13-27-9-10-29-21-17(14-27)11-16(12-20(21)28)19-7-3-4-8-26-19/h1-8,11-12,28H,9-10,13-14H2
• InChIKey: KTTADOZTJXVMRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.455115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7616017
• LogD (pH = 7.4): 4.657676
• Log P: 4.699606
• 摩尔折射率: 104.2694 cm^3
• 极化性: 40.330906 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 4.51
• LOG S: -4.77
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3