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

• ChemBase编号: 641709
• 分子式: C16H15N3O4
• 平均质量: 313.308
• 单一同位素质量: 313.10625598
• SMILES: N1(C(=O)C(=O)N)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: NC(=O)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C16H15N3O4/c17-15(21)16(22)19-4-5-23-14-12(9-19)6-11(7-13(14)20)10-2-1-3-18-8-10/h1-3,6-8,20H,4-5,9H2,(H2,17,21)
• InChIKey: TYVIRWHLWAJUHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601208
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.031575125
• LogD (pH = 7.4): 0.08746079
• Log P: 0.09097986
• 摩尔折射率: 81.9434 cm^3
• 极化性: 32.55858 Å^3
• 极化表面积: 105.75 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: -1.0
• LOG S: -1.94
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 2