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

• ChemBase编号: 437885
• 分子式: C29H30FN3O3
• 平均质量: 487.5652032
• 单一同位素质量: 487.22712006
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1)c1c(c2c(F)cccc2)cccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccccc1c1ccccc1F
• InChI: InChI=1S/C29H30FN3O3/c1-21(34)32-14-12-31(13-15-32)19-22-10-11-28-23(18-22)20-33(16-17-36-28)29(35)26-8-3-2-6-24(26)25-7-4-5-9-27(25)30/h2-11,18H,12-17,19-20H2,1H3
• InChIKey: VDKLTVJOAKMSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[2-(2-fluorophenyl)benzoyl]-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-(2-fluorophenyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[(2'-fluoro-2-biphenylyl)carbonyl]-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): 2.3130305
• LogD (pH = 7.4): 3.4038172
• Log P: 3.471853
• 摩尔折射率: 138.2532 cm^3
• 极化性: 53.71685 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: 4.18
• LOG S: -3.0
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4