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

• ChemBase ID: 576310
• Molecular Formular: C23H25FN2O2
• Molecular Mass: 380.4552032
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(7-fluoro-4-methylquinolin-2-yl)-4-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(7-fluoro-4-methylquinolin-2-yl)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(7-fluoro-4-methyl-2-quinolinyl)-4-isobutyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.475066
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9247918
• LogD (pH = 7.4): 4.69048
• Log P: 5.2006316
• Molar Refractivity: 108.7631 cm^3
• Polarizability: 44.29819 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.59
• LOG S: -5.14
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2