[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)(quinolin-4-ylmethyl)amine

• ChemBase ID: 341643
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: COc1cc2OCOc2cc1CN(Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C20H20N2O3/c1-22(11-14-7-8-21-17-6-4-3-5-16(14)17)12-15-9-19-20(25-13-24-19)10-18(15)23-2/h3-10H,11-13H2,1-2H3
• InChIKey: GYCWFJLBCHSLCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)(quinolin-4-ylmethyl)amine
• IUPAC Traditional name: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl](methyl)(quinolin-4-ylmethyl)amine
• Synonyms: 1-(6-methoxy-1,3-benzodioxol-5-yl)-N-methyl-N-(quinolin-4-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9618228
• LogD (pH = 7.4): 2.699067
• Log P: 3.2623324
• Molar Refractivity: 95.3647 cm^3
• Polarizability: 38.579006 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.49
• LOG S: -3.62
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 5