ethyl 4-[7-(1-hydroxy-3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate

• ChemBase编号: 427984
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: N1(C(=O)OCC)CCC(N2Cc3cc(ccc3OCC2)C(CCc2ccccc2)O)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O
• InChI: InChI=1S/C26H34N2O4/c1-2-31-26(30)27-14-12-23(13-15-27)28-16-17-32-25-11-9-21(18-22(25)19-28)24(29)10-8-20-6-4-3-5-7-20/h3-7,9,11,18,23-24,29H,2,8,10,12-17,19H2,1H3
• InChIKey: LAQIPHXECXWTBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[7-(1-hydroxy-3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[7-(1-hydroxy-3-phenylpropyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.456008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6217256
• LogD (pH = 7.4): 3.2383156
• Log P: 3.5653663
• 摩尔折射率: 125.6441 cm^3
• 极化性: 48.882957 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.91
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5