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

• ChemBase编号: 762378
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1)C(n1nccc1)CC
• Canonical SMILES: CCC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)n1cccn1
• InChI: InChI=1S/C21H22N4O3/c1-2-18(25-8-4-7-23-25)21(27)24-9-10-28-20-17(14-24)11-16(12-19(20)26)15-5-3-6-22-13-15/h3-8,11-13,18,26H,2,9-10,14H2,1H3
• InChIKey: VFDXMSUBWOIBMF-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-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 4-[2-(1H-pyrazol-1-yl)butanoyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0725405
• LogD (pH = 7.4): 2.1285293
• Log P: 2.1320498
• 摩尔折射率: 115.7465 cm^3
• 极化性: 41.42219 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: 1.65
• LOG S: -3.37
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4