1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(2,4,6-trifluorophenyl)ethan-1-one

• ChemBase编号: 339724
• 分子式: C24H26F3N3O3
• 平均质量: 461.4767496
• 单一同位素质量: 461.19262637
• SMILES: c1(CC(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(C(=O)C)CC2)c(cc(cc1F)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1)F)CC(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H26F3N3O3/c1-16(31)29-6-4-28(5-7-29)14-17-2-3-23-18(10-17)15-30(8-9-33-23)24(32)13-20-21(26)11-19(25)12-22(20)27/h2-3,10-12H,4-9,13-15H2,1H3
• InChIKey: NXSXFBXDMLJOSY-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-(2,4,6-trifluorophenyl)ethan-1-one
• IUPAC传统名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(2,4,6-trifluorophenyl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[(2,4,6-trifluorophenyl)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): 0.93135464
• LogD (pH = 7.4): 2.022158
• Log P: 2.090197
• 摩尔折射率: 117.6012 cm^3
• 极化性: 44.292694 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: 3.84
• LOG S: -2.37
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4