2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-[4-(2-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 318987
• 分子式: C28H30FN3O2
• 平均质量: 459.5551032
• 单一同位素质量: 459.23220544
• SMILES: N1(CC(=O)N2CCN(c3c(C)cccc3)CC2)CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1C)CN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C28H30FN3O2/c1-21-8-2-6-12-25(21)31-14-16-32(17-15-31)28(33)20-30-18-22-9-3-7-13-26(22)34-27(19-30)23-10-4-5-11-24(23)29/h2-13,27H,14-20H2,1H3
• InChIKey: ZFWSVJIIRVKTGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-[4-(2-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
• 别名: 2-(2-fluorophenyl)-4-{2-[4-(2-methylphenyl)-1-piperazinyl]-2-oxoethyl}-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): 3.7860966
• LogD (pH = 7.4): 4.824014
• Log P: 4.8824425
• 摩尔折射率: 132.8841 cm^3
• 极化性: 50.589733 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: 3
• 质子供体: 0
• Log P: 4.9
• LOG S: -5.58
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4