4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 347592
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)c2c(ncn1)CCC2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1ncnc2c1CCC2)c1cccnc1
• InChI: InChI=1S/C21H20N4O2/c26-19-10-15(14-3-2-6-22-11-14)9-16-12-25(7-8-27-20(16)19)21-17-4-1-5-18(17)23-13-24-21/h2-3,6,9-11,13,26H,1,4-5,7-8,12H2
• InChIKey: CVJICTFDUAKOMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-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: 9.60147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.802238
• LogD (pH = 7.4): 3.1462798
• Log P: 3.155103
• 摩尔折射率: 103.9888 cm^3
• 极化性: 40.029556 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: 2.07
• LOG S: -3.6
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 2