4-(9H-purin-6-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 354220
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c12c(N3Cc4c(c(cc(c4)c4cnccc4)O)OCC3)ncnc1[nH]cn2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncnc2c1nc[nH]2)c1cccnc1
• InChI: InChI=1S/C19H16N6O2/c26-15-7-13(12-2-1-3-20-8-12)6-14-9-25(4-5-27-17(14)15)19-16-18(22-10-21-16)23-11-24-19/h1-3,6-8,10-11,26H,4-5,9H2,(H,21,22,23,24)
• InChIKey: DLRLBOVDODXHMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(9H-purin-6-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(9H-purin-6-yl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(9H-purin-6-yl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.401978
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7647012
• LogD (pH = 7.4): 1.9181325
• Log P: 1.9272217
• 摩尔折射率: 100.3945 cm^3
• 极化性: 39.051006 Å^3
• 极化表面积: 100.05 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: 6
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.36
• 极化表面积: 100.05 Å^2
• 可自由旋转的化学键: 2