8-fluoro-2-{[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}quinolin-4-ol

• ChemBase ID: 682417
• Molecular Formular: C20H19FN2O3
• Molecular Mass: 354.3748632
• Monoisotopic Mass: 354.1379707
• SMILES: c12nc(cc(c1cccc2F)O)CN1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H19FN2O3/c21-17-3-1-2-16-18(25)9-15(22-20(16)17)11-23-6-7-26-19-5-4-13(12-24)8-14(19)10-23/h1-5,8-9,24H,6-7,10-12H2,(H,22,25)
• InChIKey: CMIQAFRMFZLEIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-{[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-{[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}quinolin-4-ol
• Synonyms: 8-fluoro-2-{[7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.966068
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2825496
• LogD (pH = 7.4): 2.6129105
• Log P: 2.620833
• Molar Refractivity: 96.1198 cm^3
• Polarizability: 38.08179 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.3
• LOG S: -2.74
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3