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

• ChemBase编号: 775446
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)c(c(ncn1)C)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncnc(c1C)C)c1cccnc1
• InChI: InChI=1S/C20H20N4O2/c1-13-14(2)22-12-23-20(13)24-6-7-26-19-17(11-24)8-16(9-18(19)25)15-4-3-5-21-10-15/h3-5,8-10,12,25H,6-7,11H2,1-2H3
• InChIKey: OTMNKTPQLBJEEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5,6-dimethylpyrimidin-4-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(5,6-dimethylpyrimidin-4-yl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(5,6-dimethylpyrimidin-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: 9.601498
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.421499
• LogD (pH = 7.4): 2.9051888
• Log P: 2.918293
• 摩尔折射率: 101.1641 cm^3
• 极化性: 38.919453 Å^3
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.33
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 2