ethyl 4-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetyl}piperazine-1-carboxylate

• ChemBase编号: 626973
• 分子式: C24H28FN3O4
• 平均质量: 441.4952232
• 单一同位素质量: 441.20638461
• SMILES: N1(CC(=O)N2CCN(C(=O)OCC)CC2)CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C24H28FN3O4/c1-2-31-24(30)28-13-11-27(12-14-28)23(29)17-26-15-18-7-3-6-10-21(18)32-22(16-26)19-8-4-5-9-20(19)25/h3-10,22H,2,11-17H2,1H3
• InChIKey: GAGFBJMZPHTDER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5880352
• LogD (pH = 7.4): 2.6225348
• Log P: 2.6808944
• 摩尔折射率: 117.9878 cm^3
• 极化性: 45.557373 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.73
• LOG S: -4.47
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3