2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 646388
• 分子式: C24H21F4N3O2
• 平均质量: 459.4360528
• 单一同位素质量: 459.15698981
• SMILES: C(C(F)(F)F)(NC(=O)CN1CC(Oc2c(C1)cccc2)c1c(F)cccc1)c1ncccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccccn1)CN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C24H21F4N3O2/c25-18-9-3-2-8-17(18)21-14-31(13-16-7-1-4-11-20(16)33-21)15-22(32)30-23(24(26,27)28)19-10-5-6-12-29-19/h1-12,21,23H,13-15H2,(H,30,32)
• InChIKey: BCBRFDLCHZDEFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.691835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8451922
• LogD (pH = 7.4): 4.137188
• Log P: 4.1624303
• 摩尔折射率: 113.5265 cm^3
• 极化性: 43.0865 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 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: -5.85
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5