4-(7-chloroquinolin-4-yl)-2-({[2-(diethylamino)ethyl](methyl)amino}methyl)phenol

• ChemBase ID: 619211
• Molecular Formular: C23H28ClN3O
• Molecular Mass: 397.94092
• Monoisotopic Mass: 397.19209021
• SMILES: c1(cc(c2c3c(cc(cc3)Cl)ncc2)ccc1O)CN(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(Cc1cc(ccc1O)c1ccnc2c1ccc(c2)Cl)C)CC
• InChI: InChI=1S/C23H28ClN3O/c1-4-27(5-2)13-12-26(3)16-18-14-17(6-9-23(18)28)20-10-11-25-22-15-19(24)7-8-21(20)22/h6-11,14-15,28H,4-5,12-13,16H2,1-3H3
• InChIKey: RMMAWYJCYHNEAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-chloroquinolin-4-yl)-2-({[2-(diethylamino)ethyl](methyl)amino}methyl)phenol
• IUPAC Traditional name: 4-(7-chloroquinolin-4-yl)-2-({[2-(diethylamino)ethyl](methyl)amino}methyl)phenol
• Synonyms: 4-(7-chloro-4-quinolinyl)-2-{[[2-(diethylamino)ethyl](methyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.362286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9986392
• LogD (pH = 7.4): 2.62712
• Log P: 3.5015855
• Molar Refractivity: 117.9602 cm^3
• Polarizability: 48.238396 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.56
• LOG S: -3.72
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5