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

• ChemBase编号: 610730
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H20N4O3/c1-22-20-17(5-3-7-24-20)21(27)25-8-9-28-19-16(13-25)10-15(11-18(19)26)14-4-2-6-23-12-14/h2-7,10-12,26H,8-9,13H2,1H3,(H,22,24)
• InChIKey: RFQVBKWBORZQGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601303
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.016512
• LogD (pH = 7.4): 2.2849586
• Log P: 2.292066
• 摩尔折射率: 107.3472 cm^3
• 极化性: 40.957355 Å^3
• 极化表面积: 87.58 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: 2
• Log P: 1.63
• LOG S: -3.34
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 3