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

• ChemBase编号: 575320
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C21H22N4O2/c1-3-15-12-23-14(2)24-21(15)25-7-8-27-20-18(13-25)9-17(10-19(20)26)16-5-4-6-22-11-16/h4-6,9-12,26H,3,7-8,13H2,1-2H3
• InChIKey: RNPSTZKDWCYYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethyl-2-methylpyrimidin-4-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(5-ethyl-2-methylpyrimidin-4-yl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(5-ethyl-2-methylpyrimidin-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: 9.60155
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.126425
• LogD (pH = 7.4): 3.7824988
• Log P: 3.803516
• 摩尔折射率: 105.798 cm^3
• 极化性: 40.763733 Å^3
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.74
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 3