2-[4-({7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 451990
• 分子式: C25H33NO4
• 平均质量: 411.53382
• 单一同位素质量: 411.24095854
• SMILES: c12cc(C(C3CCCCC3)O)ccc2OCCN(C1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C(C1CCCCC1)O
• InChI: InChI=1S/C25H33NO4/c27-13-15-29-23-9-6-19(7-10-23)17-26-12-14-30-24-11-8-21(16-22(24)18-26)25(28)20-4-2-1-3-5-20/h6-11,16,20,25,27-28H,1-5,12-15,17-18H2
• InChIKey: LEWJBIFBZRUVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({7-[cyclohexyl(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[4-({7-[cyclohexyl(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}methyl)phenoxy]ethanol
• 别名: 2-(4-{[7-[cyclohexyl(hydroxy)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 14.159064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.193195
• LogD (pH = 7.4): 3.6667604
• Log P: 3.868847
• 摩尔折射率: 118.6941 cm^3
• 极化性: 46.51036 Å^3
• 极化表面积: 62.16 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: 2
• Log P: 4.17
• LOG S: -3.86
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 7