methyl({2-[2-(prop-2-en-1-yl)phenoxy]ethyl})(quinoxalin-2-ylmethyl)amine

• ChemBase ID: 619752
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: n1c(cnc2c1cccc2)CN(CCOc1c(CC=C)cccc1)C
• Canonical SMILES: C=CCc1ccccc1OCCN(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C21H23N3O/c1-3-8-17-9-4-7-12-21(17)25-14-13-24(2)16-18-15-22-19-10-5-6-11-20(19)23-18/h3-7,9-12,15H,1,8,13-14,16H2,2H3
• InChIKey: NGRQGODRTRPBQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({2-[2-(prop-2-en-1-yl)phenoxy]ethyl})(quinoxalin-2-ylmethyl)amine
• IUPAC Traditional name: methyl({2-[2-(prop-2-en-1-yl)phenoxy]ethyl})(quinoxalin-2-ylmethyl)amine
• Synonyms: 2-(2-allylphenoxy)-N-methyl-N-(quinoxalin-2-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3946307
• LogD (pH = 7.4): 3.864676
• Log P: 4.0645676
• Molar Refractivity: 100.3104 cm^3
• Polarizability: 40.58799 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.23
• LOG S: -4.24
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 8