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

• ChemBase编号: 429647
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)Cc2cc(O)ccc2)C1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C22H20N2O4/c25-19-5-1-3-15(9-19)10-21(27)24-7-8-28-22-18(14-24)11-17(12-20(22)26)16-4-2-6-23-13-16/h1-6,9,11-13,25-26H,7-8,10,14H2
• InChIKey: DBCPOYDPIVNVES-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-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: 4-[(3-hydroxyphenyl)acetyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.211039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4096482
• LogD (pH = 7.4): 2.4616466
• Log P: 2.4691029
• 摩尔折射率: 105.0291 cm^3
• 极化性: 41.535507 Å^3
• 极化表面积: 82.89 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: 1.62
• LOG S: -2.75
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3