6-methyl-2-{[(3-phenoxypropyl)amino]methyl}quinolin-4-ol

• ChemBase ID: 858530
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: c12c(nc(cc1O)CNCCCOc1ccccc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCCCOc1ccccc1
• InChI: InChI=1S/C20H22N2O2/c1-15-8-9-19-18(12-15)20(23)13-16(22-19)14-21-10-5-11-24-17-6-3-2-4-7-17/h2-4,6-9,12-13,21H,5,10-11,14H2,1H3,(H,22,23)
• InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{[(3-phenoxypropyl)amino]methyl}quinolin-4-ol
• IUPAC Traditional name: 6-methyl-2-{[(3-phenoxypropyl)amino]methyl}quinolin-4-ol
• Synonyms: 6-methyl-2-{[(3-phenoxypropyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.315031
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1837897
• LogD (pH = 7.4): 2.907807
• Log P: 3.6845865
• Molar Refractivity: 95.1448 cm^3
• Polarizability: 38.52707 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.38
• LOG S: -4.28
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 7