[(2-fluoro-4,5-dimethoxyphenyl)methyl](isoquinolin-5-ylmethyl)methylamine

• ChemBase ID: 649899
• Molecular Formular: C20H21FN2O2
• Molecular Mass: 340.3913432
• Monoisotopic Mass: 340.15870614
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: COc1cc(CN(Cc2cccc3c2ccnc3)C)c(cc1OC)F
• InChI: InChI=1S/C20H21FN2O2/c1-23(12-15-6-4-5-14-11-22-8-7-17(14)15)13-16-9-19(24-2)20(25-3)10-18(16)21/h4-11H,12-13H2,1-3H3
• InChIKey: DTNOMXLQZDTAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-fluoro-4,5-dimethoxyphenyl)methyl](isoquinolin-5-ylmethyl)methylamine
• IUPAC Traditional name: [(2-fluoro-4,5-dimethoxyphenyl)methyl](isoquinolin-5-ylmethyl)methylamine
• Synonyms: (2-fluoro-4,5-dimethoxybenzyl)(isoquinolin-5-ylmethyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0015267
• LogD (pH = 7.4): 2.7762752
• Log P: 3.2382793
• Molar Refractivity: 96.6494 cm^3
• Polarizability: 38.26498 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -3.66
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 6