4-(2-ethyl-6-methylpyrimidin-4-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 436192
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(nc(nc(c1)C)CC)N1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: CCc1nc(C)cc(n1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C23H25N3O2/c1-4-21-24-16(3)11-22(25-21)26-9-10-28-23-18(14-26)12-17(13-20(23)27)19-8-6-5-7-15(19)2/h5-8,11-13,27H,4,9-10,14H2,1-3H3
• InChIKey: YLXIXEXMTMPGPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-6-methylpyrimidin-4-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2-ethyl-6-methylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2-ethyl-6-methylpyrimidin-4-yl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.644984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1901407
• LogD (pH = 7.4): 5.3706846
• Log P: 5.4667416
• 摩尔折射率: 112.5723 cm^3
• 极化性: 43.440098 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.33
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3