4,4,4-trifluoro-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one

• ChemBase编号: 514610
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)CCC(F)(F)F)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)CCC(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)4-3-16(25)23-6-7-26-17-14(11-23)8-13(9-15(17)24)12-2-1-5-22-10-12/h1-2,5,8-10,24H,3-4,6-7,11H2
• InChIKey: QIAFFKTUSTUVQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2141895
• LogD (pH = 7.4): 2.270075
• Log P: 2.2735944
• 摩尔折射率: 88.3375 cm^3
• 极化性: 34.24805 Å^3
• 极化表面积: 62.66 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: 1.81
• LOG S: -3.42
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3