8-chloro-2-[(4-hydroxyazepan-1-yl)methyl]quinolin-4-ol

• ChemBase ID: 679652
• Molecular Formular: C16H19ClN2O2
• Molecular Mass: 306.78726
• Monoisotopic Mass: 306.11350554
• SMILES: c12nc(cc(c1cccc2Cl)O)CN1CCC(O)CCC1
• Canonical SMILES: OC1CCCN(CC1)Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C16H19ClN2O2/c17-14-5-1-4-13-15(21)9-11(18-16(13)14)10-19-7-2-3-12(20)6-8-19/h1,4-5,9,12,20H,2-3,6-8,10H2,(H,18,21)
• InChIKey: ZLBANFABPOYQGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-[(4-hydroxyazepan-1-yl)methyl]quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-[(4-hydroxyazepan-1-yl)methyl]quinolin-4-ol
• Synonyms: 8-chloro-2-[(4-hydroxyazepan-1-yl)methyl]quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.908532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99388814
• LogD (pH = 7.4): 2.1902792
• Log P: 2.2896707
• Molar Refractivity: 83.1544 cm^3
• Polarizability: 33.736275 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -2.1
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2