7-(3,6-dimethylpyrazin-2-yl)-4-(5-ethyl-2-methylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 648152
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(N2Cc3c(c(cc(c4nc(cnc4C)C)c3)O)OCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C)C
• InChI: InChI=1S/C22H25N5O2/c1-5-16-11-24-15(4)26-22(16)27-6-7-29-21-18(12-27)8-17(9-19(21)28)20-14(3)23-10-13(2)25-20/h8-11,28H,5-7,12H2,1-4H3
• InChIKey: ZOVVNPFIXRNEDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-(5-ethyl-2-methylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-(5-ethyl-2-methylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-(5-ethyl-2-methylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.407308
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7369168
• LogD (pH = 7.4): 3.336546
• Log P: 3.3583176
• 摩尔折射率: 112.4521 cm^3
• 极化性: 43.397648 Å^3
• 极化表面积: 84.26 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: 2.28
• LOG S: -4.0
• 极化表面积: 84.26 Å^2
• 可自由旋转的化学键: 3