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

• ChemBase编号: 541233
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(c2cc(ncn2)CC)C1
• Canonical SMILES: CCc1ncnc(c1)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H20N4O2/c1-2-17-10-19(23-13-22-17)24-6-7-26-20-16(12-24)8-15(9-18(20)25)14-4-3-5-21-11-14/h3-5,8-11,13,25H,2,6-7,12H2,1H3
• InChIKey: DCYMOMUERQMHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-ethylpyrimidin-4-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(6-ethylpyrimidin-4-yl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(6-ethylpyrimidin-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: 9.601496
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6184564
• LogD (pH = 7.4): 3.0926447
• Log P: 3.1054075
• 摩尔折射率: 100.7498 cm^3
• 极化性: 38.996094 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: 1.94
• LOG S: -3.4
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 3