4-(5-propylpyrimidin-4-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 690315
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(c2ncncc2CCC)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CCCc1cncnc1N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H22N4O2/c1-2-4-16-12-23-14-24-21(16)25-7-8-27-20-18(13-25)9-17(10-19(20)26)15-5-3-6-22-11-15/h3,5-6,9-12,14,26H,2,4,7-8,13H2,1H3
• InChIKey: KBWGFHGODDFFDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601448
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4930103
• LogD (pH = 7.4): 3.6707244
• Log P: 3.6760602
• 摩尔折射率: 105.7746 cm^3
• 极化性: 40.841686 Å^3
• 极化表面积: 71.37 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: 1
• Log P: 2.47
• LOG S: -3.95
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 4