4-(2-hydroxybenzoyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 424362
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1)c1c(O)cccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccccc1O)c1cccnc1
• InChI: InChI=1S/C21H18N2O4/c24-18-6-2-1-5-17(18)21(26)23-8-9-27-20-16(13-23)10-15(11-19(20)25)14-4-3-7-22-12-14/h1-7,10-12,24-25H,8-9,13H2
• InChIKey: BJAFINBNJXLJOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxybenzoyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2-hydroxybenzoyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2-hydroxybenzoyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 8.154977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0786133
• LogD (pH = 7.4): 3.0679197
• Log P: 3.1389375
• 摩尔折射率: 100.9777 cm^3
• 极化性: 39.477497 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.41
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 2