3-{[7-(1-hydroxy-2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}phenol

• ChemBase编号: 349130
• 分子式: C24H25NO3
• 平均质量: 375.4602
• 单一同位素质量: 375.18344367
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O
• InChI: InChI=1S/C24H25NO3/c26-22-8-4-7-19(13-22)16-25-11-12-28-24-10-9-20(15-21(24)17-25)23(27)14-18-5-2-1-3-6-18/h1-10,13,15,23,26-27H,11-12,14,16-17H2
• InChIKey: AURPIKYRCLIGRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.418102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8691804
• LogD (pH = 7.4): 4.1805544
• Log P: 4.311906
• 摩尔折射率: 111.5421 cm^3
• 极化性: 43.191376 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 3.9
• LOG S: -4.17
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5