7-(7-fluoro-4-methylquinolin-2-yl)-4-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 576310
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: c12c(c(cc(c3nc4c(c(c3)C)ccc(c4)F)c1)O)OCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCOc2c(C1)cc(cc2O)c1cc(C)c2c(n1)cc(cc2)F)C
• InChI: InChI=1S/C23H25FN2O2/c1-14(2)12-26-6-7-28-23-17(13-26)9-16(10-22(23)27)20-8-15(3)19-5-4-18(24)11-21(19)25-20/h4-5,8-11,14,27H,6-7,12-13H2,1-3H3
• InChIKey: KIBNSWGOONYYLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(7-fluoro-4-methylquinolin-2-yl)-4-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(7-fluoro-4-methylquinolin-2-yl)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(7-fluoro-4-methyl-2-quinolinyl)-4-isobutyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.475066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9247918
• LogD (pH = 7.4): 4.69048
• Log P: 5.2006316
• 摩尔折射率: 108.7631 cm^3
• 极化性: 44.29819 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.59
• LOG S: -5.14
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2