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

• ChemBase编号: 352758
• 分子式: C24H27F2N3O3
• 平均质量: 443.4862864
• 单一同位素质量: 443.20204818
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)F)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H27F2N3O3/c1-17(30)28-8-6-27(7-9-28)15-19-3-5-23-20(12-19)16-29(10-11-32-23)24(31)14-18-2-4-21(25)22(26)13-18/h2-5,12-13H,6-11,14-16H2,1H3
• InChIKey: AOTIZHGSTXXXLQ-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-(3,4-difluorophenyl)ethan-1-one
• IUPAC传统名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(3,4-difluorophenyl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[(3,4-difluorophenyl)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): 0.7886527
• LogD (pH = 7.4): 1.8794559
• Log P: 1.9474951
• 摩尔折射率: 117.3848 cm^3
• 极化性: 44.54694 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: 3.62
• LOG S: -2.21
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4