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

• ChemBase编号: 835664
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(c2cc(ncn2)OC)C1
• Canonical SMILES: COc1ncnc(c1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H21N3O3/c1-14-5-3-4-6-17(14)15-9-16-12-24(7-8-27-21(16)18(25)10-15)19-11-20(26-2)23-13-22-19/h3-6,9-11,13,25H,7-8,12H2,1-2H3
• InChIKey: WLRSHBBQNKKZQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644392
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.379927
• LogD (pH = 7.4): 4.4381003
• Log P: 4.4413815
• 摩尔折射率: 105.5062 cm^3
• 极化性: 40.5693 Å^3
• 极化表面积: 67.71 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: 3.5
• LOG S: -4.84
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 3