4-(2-methyl-6-propylpyrimidin-4-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 589603
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc(nc(c1)CCC)C)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C22H24N4O2/c1-3-5-19-12-21(25-15(2)24-19)26-8-9-28-22-18(14-26)10-17(11-20(22)27)16-6-4-7-23-13-16/h4,6-7,10-13,27H,3,5,8-9,14H2,1-2H3
• InChIKey: FSBCOCHVFIRDKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.29
• 极化表面积: 71.37 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.602052
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8456082
• LogD (pH = 7.4): 4.062021
• Log P: 4.1534066
• 摩尔折射率: 109.9752 cm^3
• 极化性: 42.606274 Å^3
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 4