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

• ChemBase编号: 862129
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C20H20N4O2/c1-13-4-2-3-5-16(13)14-10-15-12-24(18-6-7-22-20(21)23-18)8-9-26-19(15)17(25)11-14/h2-7,10-11,25H,8-9,12H2,1H3,(H2,21,22,23)
• InChIKey: UHKNEMPFXJRUQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 103.3759 cm^3
• 极化性: 39.192764 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.6461525
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.556537
• LogD (pH = 7.4): 3.62809
• Log P: 3.8544552

Provided by Chembridge

• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.14