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

• ChemBase编号: 648211
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H22N4O2/c1-2-20-23-7-5-18(24-20)14-25-8-9-27-21-17(13-25)10-16(11-19(21)26)15-4-3-6-22-12-15/h3-7,10-12,26H,2,8-9,13-14H2,1H3
• InChIKey: DMRXMTCOEYBJDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethylpyrimidin-4-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2-ethylpyrimidin-4-yl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2-ethylpyrimidin-4-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: 9.602737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3836257
• LogD (pH = 7.4): 2.7841406
• Log P: 2.794752
• 摩尔折射率: 104.0611 cm^3
• 极化性: 41.237144 Å^3
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.53
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 4