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

• ChemBase编号: 787316
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)Cc2ccncc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)Cc1ccncc1
• InChI: InChI=1S/C21H19N3O3/c25-19-12-17(16-2-1-5-23-13-16)11-18-14-24(8-9-27-21(18)19)20(26)10-15-3-6-22-7-4-15/h1-7,11-13,25H,8-10,14H2
• InChIKey: YMALWYZHQAISMP-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-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyridin-4-yl)ethanone
• 别名: 7-pyridin-3-yl-4-(pyridin-4-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3822672
• LogD (pH = 7.4): 1.5497924
• Log P: 1.5549958
• 摩尔折射率: 100.8913 cm^3
• 极化性: 40.033604 Å^3
• 极化表面积: 75.55 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: 0.87
• LOG S: -1.28
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3