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

• ChemBase编号: 509477
• 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(c(ccc1F)F)F
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C24H26F3N3O3/c1-16(31)29-8-6-28(7-9-29)14-17-2-5-22-18(12-17)15-30(10-11-33-22)23(32)13-19-20(25)3-4-21(26)24(19)27/h2-5,12H,6-11,13-15H2,1H3
• InChIKey: NJFNHGKIKDHLSD-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-(2,3,6-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-(2,3,6-trifluorophenyl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[(2,3,6-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: 44.291008 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: 3.77
• LOG S: -2.33
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4