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

• ChemBase编号: 452273
• 分子式: C28H32FN3O3
• 平均质量: 477.5703832
• 单一同位素质量: 477.24277012
• SMILES: c12CN(Cc3cc(c(cc3)OC)O)CCOc1ccc(c2)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C28H32FN3O3/c1-34-28-9-3-22(17-26(28)33)19-31-14-15-35-27-8-2-21(16-23(27)20-31)18-30-10-12-32(13-11-30)25-6-4-24(29)5-7-25/h2-9,16-17,33H,10-15,18-20H2,1H3
• InChIKey: BBZGDQKFJQPZHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]-2-methoxyphenol
• IUPAC传统名: 5-[(7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-2-methoxyphenol
• 别名: 5-{[7-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.854322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6687016
• LogD (pH = 7.4): 4.2329125
• Log P: 4.6710215
• 摩尔折射率: 137.4593 cm^3
• 极化性: 52.264412 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -4.18
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5