4-[(2S)-3-hydroxy-2-methylpropyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 574956
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)C[C@@H](CO)C
• Canonical SMILES: OC[C@H](CN1CCOc2c(C1)cc(cc2O)c1ccccc1C)C
• InChI: InChI=1S/C20H25NO3/c1-14(13-22)11-21-7-8-24-20-17(12-21)9-16(10-19(20)23)18-6-4-3-5-15(18)2/h3-6,9-10,14,22-23H,7-8,11-13H2,1-2H3/t14-/m0/s1
• InChIKey: LECQPXJDURRVJI-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-3-hydroxy-2-methylpropyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2S)-3-hydroxy-2-methylpropyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2S)-3-hydroxy-2-methylpropyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.653956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0452478
• LogD (pH = 7.4): 2.7654703
• Log P: 3.1774125
• 摩尔折射率: 96.8273 cm^3
• 极化性: 38.650673 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -2.58
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4