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

• ChemBase编号: 660387
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C22H26N4O2/c1-2-3-6-21-24-13-19(25-21)15-26-8-9-28-22-18(14-26)10-17(11-20(22)27)16-5-4-7-23-12-16/h4-5,7,10-13,27H,2-3,6,8-9,14-15H2,1H3,(H,24,25)
• InChIKey: VYSLBKAGVIJCON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-1H-imidazol-4-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2-butyl-1H-imidazol-4-yl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2-butyl-1H-imidazol-4-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: 9.603213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8568107
• LogD (pH = 7.4): 3.0248508
• Log P: 3.111647
• 摩尔折射率: 109.3699 cm^3
• 极化性: 43.526867 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.28
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 6