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

• ChemBase编号: 330940
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C19H20N4O2/c1-22-11-14(9-21-22)12-23-5-6-25-19-17(13-23)7-16(8-18(19)24)15-3-2-4-20-10-15/h2-4,7-11,24H,5-6,12-13H2,1H3
• InChIKey: BISKXBUFTCJHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(1-methylpyrazol-4-yl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.603251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7251503
• LogD (pH = 7.4): 1.801027
• Log P: 1.8637671
• 摩尔折射率: 107.5711 cm^3
• 极化性: 37.983067 Å^3
• 极化表面积: 63.41 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.07
• 极化表面积: 63.41 Å^2