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

• ChemBase编号: 663982
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(c2nc(ncc2)C)C1
• Canonical SMILES: Cc1nccc(n1)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C19H18N4O2/c1-13-21-6-4-18(22-13)23-7-8-25-19-16(12-23)9-15(10-17(19)24)14-3-2-5-20-11-14/h2-6,9-11,24H,7-8,12H2,1H3
• InChIKey: OAWUEEKHAJYTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpyrimidin-4-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(2-methylpyrimidin-4-yl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2-methylpyrimidin-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: 9.601636
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0176504
• LogD (pH = 7.4): 2.8496807
• Log P: 2.8834698
• 摩尔折射率: 96.1558 cm^3
• 极化性: 37.15439 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: 1.23
• LOG S: -2.69
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 2