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

• ChemBase编号: 455781
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)CCc2nc[nH]c2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)CCc1c[nH]cn1
• InChI: InChI=1S/C20H20N4O3/c25-18-9-15(14-2-1-5-21-10-14)8-16-12-24(6-7-27-20(16)18)19(26)4-3-17-11-22-13-23-17/h1-2,5,8-11,13,25H,3-4,6-7,12H2,(H,22,23)
• InChIKey: FFRLQUVTUTXIPY-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]-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(1H-imidazol-4-yl)propan-1-one
• 别名: 4-[3-(1H-imidazol-4-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: 9.601579
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11737689
• LogD (pH = 7.4): 0.91529447
• Log P: 0.9726828
• 摩尔折射率: 100.1802 cm^3
• 极化性: 39.586514 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.26
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4