ethyl 4-{[4-(2-methoxy-2-phenylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 348249
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: N1(C(=O)C(c2ccccc2)OC)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C26H33N3O5/c1-3-33-26(31)28-13-11-27(12-14-28)18-20-9-10-23-22(17-20)19-29(15-16-34-23)25(30)24(32-2)21-7-5-4-6-8-21/h4-10,17,24H,3,11-16,18-19H2,1-2H3
• InChIKey: XAJFINCNOCOESQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-(2-methoxy-2-phenylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[4-(2-methoxy-2-phenylacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-({4-[methoxy(phenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5911236
• LogD (pH = 7.4): 2.522187
• Log P: 2.5661583
• 摩尔折射率: 129.4136 cm^3
• 极化性: 50.246853 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.87
• LOG S: -3.4
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 4