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

• ChemBase编号: 832087
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-2-7-25-8-6-23-20(25)15-24-9-10-27-21-18(14-24)11-17(12-19(21)26)16-4-3-5-22-13-16/h3-6,8,11-13,26H,2,7,9-10,14-15H2,1H3
• InChIKey: AVTGHHKSBAMSBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.602847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7960423
• LogD (pH = 7.4): 2.466991
• Log P: 2.49361
• 摩尔折射率: 105.1188 cm^3
• 极化性: 41.67957 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.7
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5