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

• ChemBase编号: 773062
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C17H18N2O4/c1-22-11-16(21)19-5-6-23-17-14(10-19)7-13(8-15(17)20)12-3-2-4-18-9-12/h2-4,7-9,20H,5-6,10-11H2,1H3
• InChIKey: FHYFBPWRRBPYBG-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-methoxyethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone
• 别名: 4-(methoxyacetyl)-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): 0.70480204
• LogD (pH = 7.4): 0.7606876
• Log P: 0.76420677
• 摩尔折射率: 84.7797 cm^3
• 极化性: 33.871643 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.95
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 3