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

• ChemBase编号: 523353
• 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)Cn2ncc(c2)C)C1
• Canonical SMILES: Cc1cnn(c1)CC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H20N4O3/c1-14-9-22-24(11-14)13-19(26)23-5-6-27-20-17(12-23)7-16(8-18(20)25)15-3-2-4-21-10-15/h2-4,7-11,25H,5-6,12-13H2,1H3
• InChIKey: XISLWGXPGIELFL-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-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-methylpyrazol-1-yl)ethanone
• 别名: 4-[(4-methyl-1H-pyrazol-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: 9.60131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4946771
• LogD (pH = 7.4): 1.5506641
• Log P: 1.5541846
• 摩尔折射率: 111.7698 cm^3
• 极化性: 39.503124 Å^3
• 极化表面积: 80.48 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: 1.23
• LOG S: -2.91
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3