2-({cyclopropyl[(4-hydroxyphenyl)methyl]amino}methyl)-8-fluoroquinolin-4-ol

• ChemBase ID: 662098
• Molecular Formular: C20H19FN2O2
• Molecular Mass: 338.3754632
• Monoisotopic Mass: 338.14305608
• SMILES: c12nc(cc(c1cccc2F)O)CN(C1CC1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN(C1CC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H19FN2O2/c21-18-3-1-2-17-19(25)10-14(22-20(17)18)12-23(15-6-7-15)11-13-4-8-16(24)9-5-13/h1-5,8-10,15,24H,6-7,11-12H2,(H,22,25)
• InChIKey: UXSDZQOBFWPJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({cyclopropyl[(4-hydroxyphenyl)methyl]amino}methyl)-8-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-({cyclopropyl[(4-hydroxyphenyl)methyl]amino}methyl)-8-fluoroquinolin-4-ol
• Synonyms: 2-{[cyclopropyl(4-hydroxybenzyl)amino]methyl}-8-fluoroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.367484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3558395
• LogD (pH = 7.4): 3.7176762
• Log P: 3.879378
• Molar Refractivity: 94.0018 cm^3
• Polarizability: 37.398567 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.81
• LOG S: -3.33
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5