1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(propan-2-yloxy)ethan-1-one

• ChemBase编号: 717622
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)COC(C)C)C1
• Canonical SMILES: CC(OCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C19H22N2O4/c1-13(2)25-12-18(23)21-6-7-24-19-16(11-21)8-15(9-17(19)22)14-4-3-5-20-10-14/h3-5,8-10,13,22H,6-7,11-12H2,1-2H3
• InChIKey: YLOGUQFHNZTDNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(propan-2-yloxy)ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-isopropoxyethanone
• 别名: 4-(isopropoxyacetyl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4781849
• LogD (pH = 7.4): 1.5340705
• Log P: 1.5375898
• 摩尔折射率: 93.9471 cm^3
• 极化性: 37.553635 Å^3
• 极化表面积: 71.89 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.89
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4