1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(2-chloro-4-fluorophenyl)ethan-1-one

• ChemBase编号: 569903
• 分子式: C24H27ClFN3O3
• 平均质量: 459.9408832
• 单一同位素质量: 459.17249764
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H27ClFN3O3/c1-17(30)28-8-6-27(7-9-28)15-18-2-5-23-20(12-18)16-29(10-11-32-23)24(31)13-19-3-4-21(26)14-22(19)25/h2-5,12,14H,6-11,13,15-16H2,1H3
• InChIKey: MOUMWQQOASKEGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(2-chloro-4-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(2-chloro-4-fluorophenyl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[(2-chloro-4-fluorophenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2499955
• LogD (pH = 7.4): 2.3407986
• Log P: 2.4088378
• 摩尔折射率: 121.9732 cm^3
• 极化性: 46.74689 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 4.26
• LOG S: -2.45
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4