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

• ChemBase编号: 852230
• 分子式: C23H28FN3O2
• 平均质量: 397.4857232
• 单一同位素质量: 397.21655537
• SMILES: N1(C(=O)C)CCN(Cc2cc3CN(Cc4c(F)cccc4)CCOc3cc2)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1ccccc1F
• InChI: InChI=1S/C23H28FN3O2/c1-18(28)27-10-8-25(9-11-27)15-19-6-7-23-21(14-19)17-26(12-13-29-23)16-20-4-2-3-5-22(20)24/h2-7,14H,8-13,15-17H2,1H3
• InChIKey: KQABMIGNWNRBLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-(2-fluorobenzyl)-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): 0.24663635
• LogD (pH = 7.4): 2.3007035
• Log P: 2.4680321
• 摩尔折射率: 112.7879 cm^3
• 极化性: 43.299072 Å^3
• 极化表面积: 36.02 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: 3.2
• LOG S: -0.98
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4