7-(pyridin-3-yl)-4-(pyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 759818
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: N1(C(=O)c2ncccc2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)c1ccccn1
• InChI: InChI=1S/C20H17N3O3/c24-18-11-15(14-4-3-6-21-12-14)10-16-13-23(8-9-26-19(16)18)20(25)17-5-1-2-7-22-17/h1-7,10-12,24H,8-9,13H2
• InChIKey: VIAROZCOOCOHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyridin-3-yl)-4-(pyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(pyridin-3-yl)-4-(pyridine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-pyridin-3-yl-4-(pyridin-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9012607
• LogD (pH = 7.4): 1.9571611
• Log P: 1.9606806
• 摩尔折射率: 96.4679 cm^3
• 极化性: 37.98045 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 0.46
• LOG S: -2.13
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2