3-[2-oxo-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 715129
• 分子式: C23H24F3N3O3
• 平均质量: 447.4501696
• 单一同位素质量: 447.1769763
• SMILES: C(C(=O)N1Cc2c(OCC1)cccc2)C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCOc2c(C1)cccc2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N3O3/c24-23(25,26)18-6-3-4-16(12-18)14-28-9-8-27-22(31)19(28)13-21(30)29-10-11-32-20-7-2-1-5-17(20)15-29/h1-7,12,19H,8-11,13-15H2,(H,27,31)
• InChIKey: WOFGOTOAQBJRRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• 别名: 3-[2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.590535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2078505
• LogD (pH = 7.4): 2.4735944
• Log P: 2.4783216
• 摩尔折射率: 112.6606 cm^3
• 极化性: 42.56055 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.0
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4