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

• ChemBase编号: 501670
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)nc(c(cn1)C)CC
• Canonical SMILES: CCc1nc(ncc1C)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C21H22N4O2/c1-3-18-14(2)11-23-21(24-18)25-7-8-27-20-17(13-25)9-16(10-19(20)26)15-5-4-6-22-12-15/h4-6,9-12,26H,3,7-8,13H2,1-2H3
• InChIKey: GOJKAMBNMUJFAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.601289
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.636281
• LogD (pH = 7.4): 3.699543
• Log P: 3.7031572
• 摩尔折射率: 105.4235 cm^3
• 极化性: 40.76622 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: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.76
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 3