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

• ChemBase编号: 596383
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: N1(C(=O)C(n2cncc2)C)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(C(n1cncc1)C)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H20N4O3/c1-14(24-6-5-22-13-24)20(26)23-7-8-27-19-17(12-23)9-16(10-18(19)25)15-3-2-4-21-11-15/h2-6,9-11,13-14,25H,7-8,12H2,1H3
• InChIKey: CZPXZSKTGVUTIL-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-(1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(imidazol-1-yl)propan-1-one
• 别名: 4-[2-(1H-imidazol-1-yl)propanoyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7072832
• LogD (pH = 7.4): 1.2271149
• Log P: 1.2868735
• 摩尔折射率: 100.1706 cm^3
• 极化性: 39.586174 Å^3
• 极化表面积: 80.48 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: 0.75
• LOG S: -2.5
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3