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

• ChemBase编号: 768953
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1([nH]c(nc1C)CC)CN1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C21H24N4O2/c1-3-20-23-14(2)18(24-20)13-25-7-8-27-21-17(12-25)9-16(10-19(21)26)15-5-4-6-22-11-15/h4-6,9-11,26H,3,7-8,12-13H2,1-2H3,(H,23,24)
• InChIKey: LLAZQQVSTIZNHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-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: 9.604001
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31448412
• LogD (pH = 7.4): 2.0314517
• Log P: 2.192409
• 摩尔折射率: 105.1591 cm^3
• 极化性: 41.604565 Å^3
• 极化表面积: 74.27 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: 2
• Log P: 0.96
• LOG S: -1.67
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 4