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

• ChemBase编号: 657350
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1c(O)cccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccccc1O)c1cccnc1
• InChI: InChI=1S/C21H20N2O3/c24-19-6-2-1-4-16(19)13-23-8-9-26-21-18(14-23)10-17(11-20(21)25)15-5-3-7-22-12-15/h1-7,10-12,24-25H,8-9,13-14H2
• InChIKey: DLVBEFIRSHRERZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.768177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.85624325
• LogD (pH = 7.4): 2.574021
• Log P: 2.8162372
• 摩尔折射率: 100.6486 cm^3
• 极化性: 40.034794 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.12
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3