4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 734518
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc(nc(c1)C(C)C)C)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C22H24N4O2/c1-14(2)19-11-21(25-15(3)24-19)26-7-8-28-22-18(13-26)9-17(10-20(22)27)16-5-4-6-23-12-16/h4-6,9-12,14,27H,7-8,13H2,1-3H3
• InChIKey: WRTXHZHVUUIXOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(6-isopropyl-2-methylpyrimidin-4-yl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(6-isopropyl-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: 9.601889
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.079485
• LogD (pH = 7.4): 4.2000437
• Log P: 4.2698293
• 摩尔折射率: 109.9487 cm^3
• 极化性: 42.605846 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: 2.57
• LOG S: -4.14
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 3