3-({[(3-chlorophenyl)methyl]amino}methyl)-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine

• ChemBase ID: 321058
• Molecular Formular: C22H26ClN3O3
• Molecular Mass: 415.91314
• Monoisotopic Mass: 415.16626939
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CNCc1cc(Cl)ccc1)N(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCc1cccc(c1)Cl)c(n2)N(C)C
• InChI: InChI=1S/C22H26ClN3O3/c1-26(2)22-15(13-24-12-14-7-6-8-16(23)9-14)10-17-18(25-22)11-19(27-3)21(29-5)20(17)28-4/h6-11,24H,12-13H2,1-5H3
• InChIKey: JTGXOQKPFIZFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(3-chlorophenyl)methyl]amino}methyl)-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• IUPAC Traditional name: 3-({[(3-chlorophenyl)methyl]amino}methyl)-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• Synonyms: 3-{[(3-chlorobenzyl)amino]methyl}-5,6,7-trimethoxy-N,N-dimethyl-2-quinolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3128595
• LogD (pH = 7.4): 3.196636
• Log P: 4.247255
• Molar Refractivity: 116.7764 cm^3
• Polarizability: 45.970978 Å^3
• Polar Surface Area: 55.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.52
• LOG S: -4.98
• Polar Surface Area: 55.85 Å^2
• Rotatable Bonds: 4