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

• ChemBase编号: 781685
• 分子式: C26H29NO4
• 平均质量: 419.51276
• 单一同位素质量: 419.20965841
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O
• InChI: InChI=1S/C26H29NO4/c28-12-14-30-24-8-4-7-21(15-24)18-27-11-13-31-26-10-9-22(17-23(26)19-27)25(29)16-20-5-2-1-3-6-20/h1-10,15,17,25,28-29H,11-14,16,18-19H2
• InChIKey: OZXNCTDOAOQTCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.284891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1016283
• LogD (pH = 7.4): 3.5692809
• Log P: 3.7676978
• 摩尔折射率: 122.3167 cm^3
• 极化性: 47.554054 Å^3
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.61
• LOG S: -4.24
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 8