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

• ChemBase编号: 476335
• 分子式: C20H16F3N3O2
• 平均质量: 387.3551496
• 单一同位素质量: 387.11946143
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(c2nc(C(F)(F)F)ccc2)C1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1cccc(n1)C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C20H16F3N3O2/c21-20(22,23)17-4-1-5-18(25-17)26-7-8-28-19-15(12-26)9-14(10-16(19)27)13-3-2-6-24-11-13/h1-6,9-11,27H,7-8,12H2
• InChIKey: LARWLXKDHFSPHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1829367
• LogD (pH = 7.4): 4.239511
• Log P: 4.243038
• 摩尔折射率: 98.3119 cm^3
• 极化性: 37.271904 Å^3
• 极化表面积: 58.48 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: 3.5
• LOG S: -5.01
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2