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

• ChemBase编号: 523735
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C20H20N4O2/c1-14-22-9-15(10-23-14)12-24-5-6-26-20-18(13-24)7-17(8-19(20)25)16-3-2-4-21-11-16/h2-4,7-11,25H,5-6,12-13H2,1H3
• InChIKey: KTMAQABUZAKCHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyrimidin-5-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2-methylpyrimidin-5-yl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2-methylpyrimidin-5-yl)methyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.602935
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1506151
• LogD (pH = 7.4): 1.955462
• Log P: 1.9866714
• 摩尔折射率: 99.9564 cm^3
• 极化性: 39.39239 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: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -0.98
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 3