4-[(2-hydroxy-5-methoxyphenyl)methyl]-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 528060
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2O)c1ccccn1)O
• InChI: InChI=1S/C22H22N2O4/c1-27-18-5-6-20(25)16(11-18)13-24-8-9-28-22-17(14-24)10-15(12-21(22)26)19-4-2-3-7-23-19/h2-7,10-12,25-26H,8-9,13-14H2,1H3
• InChIKey: RTKVSUNUKANNOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxy-5-methoxyphenyl)methyl]-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2-hydroxy-5-methoxyphenyl)methyl]-7-(pyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2-hydroxy-5-methoxybenzyl)-7-(2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 8.980767
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4857049
• LogD (pH = 7.4): 3.0643497
• Log P: 3.218109
• 摩尔折射率: 106.7398 cm^3
• 极化性: 42.53597 Å^3
• 极化表面积: 75.05 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: 6
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.23
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 3