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

• ChemBase编号: 657862
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)Cn2c(ncc2)CC)C1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H22N4O3/c1-2-19-23-6-7-24(19)14-20(27)25-8-9-28-21-17(13-25)10-16(11-18(21)26)15-4-3-5-22-12-15/h3-7,10-12,26H,2,8-9,13-14H2,1H3
• InChIKey: CQKREJUMEKRDNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(2-ethyl-1H-imidazol-1-yl)acetyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.602861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49985898
• LogD (pH = 7.4): 1.3629321
• Log P: 1.5417098
• 摩尔折射率: 104.7443 cm^3
• 极化性: 41.350018 Å^3
• 极化表面积: 80.48 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: 1
• Log P: 1.01
• LOG S: -2.82
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4