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

• ChemBase ID: 756120
• Molecular Formular: C23H28ClN3O3
• Molecular Mass: 429.93972
• Monoisotopic Mass: 429.18191945
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CNCCc1c(Cl)cccc1)N(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCCc1ccccc1Cl)c(n2)N(C)C
• InChI: InChI=1S/C23H28ClN3O3/c1-27(2)23-16(14-25-11-10-15-8-6-7-9-18(15)24)12-17-19(26-23)13-20(28-3)22(30-5)21(17)29-4/h6-9,12-13,25H,10-11,14H2,1-5H3
• InChIKey: BHGBAHAQNWUMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2314793
• LogD (pH = 7.4): 2.743652
• Log P: 4.535916
• Molar Refractivity: 121.5314 cm^3
• Polarizability: 47.739174 Å^3
• Polar Surface Area: 55.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.46
• LOG S: -5.11
• Polar Surface Area: 55.85 Å^2
• Rotatable Bonds: 5