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

• ChemBase编号: 688264
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)COc2ccccc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)COc1ccccc1
• InChI: InChI=1S/C22H20N2O4/c25-20-12-17(16-5-4-8-23-13-16)11-18-14-24(9-10-27-22(18)20)21(26)15-28-19-6-2-1-3-7-19/h1-8,11-13,25H,9-10,14-15H2
• InChIKey: KNNOCGGFGNSFNI-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-phenoxyethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenoxyethanone
• 别名: 4-(phenoxyacetyl)-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): 2.395827
• LogD (pH = 7.4): 2.4517126
• Log P: 2.455232
• 摩尔折射率: 104.2884 cm^3
• 极化性: 41.611343 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: 2.01
• LOG S: -3.66
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4