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

• ChemBase编号: 623635
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1([nH]c(nc1C)CC)CN1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C)C
• InChI: InChI=1S/C23H27N3O2/c1-4-22-24-16(3)20(25-22)14-26-9-10-28-23-18(13-26)11-17(12-21(23)27)19-8-6-5-7-15(19)2/h5-8,11-12,27H,4,9-10,13-14H2,1-3H3,(H,24,25)
• InChIKey: MXPWXTULLHLBPG-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-(2-methylphenyl)-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-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.646918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0189388
• LogD (pH = 7.4): 3.754762
• Log P: 3.9235027
• 摩尔折射率: 112.3572 cm^3
• 极化性: 44.28688 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.26
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4