N-[(2-ethoxyphenyl)methyl]quinoxalin-6-amine

• ChemBase ID: 543480
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: c12cc(NCc3c(OCC)cccc3)ccc2nccn1
• Canonical SMILES: CCOc1ccccc1CNc1ccc2c(c1)nccn2
• InChI: InChI=1S/C17H17N3O/c1-2-21-17-6-4-3-5-13(17)12-20-14-7-8-15-16(11-14)19-10-9-18-15/h3-11,20H,2,12H2,1H3
• InChIKey: VJXXCBQLPKCIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxyphenyl)methyl]quinoxalin-6-amine
• IUPAC Traditional name: N-[(2-ethoxyphenyl)methyl]quinoxalin-6-amine
• Synonyms: N-(2-ethoxybenzyl)-6-quinoxalinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.68557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6907237
• LogD (pH = 7.4): 2.6954062
• Log P: 2.6954663
• Molar Refractivity: 83.4686 cm^3
• Polarizability: 33.023575 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.66
• LOG S: -4.36
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5