8-chloro-2-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)quinolin-4-ol

• ChemBase ID: 757138
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: c12nc(cc(c1cccc2Cl)O)CN1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1cc(O)c2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C18H24ClN3O2/c1-21(2)9-13-10-22(6-7-24-12-13)11-14-8-17(23)15-4-3-5-16(19)18(15)20-14/h3-5,8,13H,6-7,9-12H2,1-2H3,(H,20,23)
• InChIKey: RFATYAVLNZDEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)quinolin-4-ol
• Synonyms: 8-chloro-2-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.086872
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1640809
• LogD (pH = 7.4): 0.12866743
• Log P: 1.835868
• Molar Refractivity: 96.4365 cm^3
• Polarizability: 39.02115 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.86
• LOG S: -3.19
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4