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

• ChemBase编号: 456963
• 分子式: C21H18ClN3O3
• 平均质量: 395.83892
• 单一同位素质量: 395.10366913
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C(=O)Cc2cnccc2)C1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)Cc1cccnc1
• InChI: InChI=1S/C21H18ClN3O3/c22-17-3-4-18(24-12-17)15-9-16-13-25(6-7-28-21(16)19(26)10-15)20(27)8-14-2-1-5-23-11-14/h1-5,9-12,26H,6-8,13H2
• InChIKey: JIMSEAWJKVRUEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4633512
• LogD (pH = 7.4): 2.5399487
• Log P: 2.5448906
• 摩尔折射率: 105.3241 cm^3
• 极化性: 41.912174 Å^3
• 极化表面积: 75.55 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: 1.63
• LOG S: -2.18
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 3