3-[benzyl(quinoxalin-2-ylmethyl)amino]-2-methylpropan-1-ol

• ChemBase ID: 494338
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: n1c(CN(CC(CO)C)Cc2ccccc2)cnc2c1cccc2
• Canonical SMILES: OCC(CN(Cc1cnc2c(n1)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C20H23N3O/c1-16(15-24)12-23(13-17-7-3-2-4-8-17)14-18-11-21-19-9-5-6-10-20(19)22-18/h2-11,16,24H,12-15H2,1H3
• InChIKey: PTEZSNRHWCVXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl(quinoxalin-2-ylmethyl)amino]-2-methylpropan-1-ol
• IUPAC Traditional name: 3-[benzyl(quinoxalin-2-ylmethyl)amino]-2-methylpropan-1-ol
• Synonyms: 3-[benzyl(quinoxalin-2-ylmethyl)amino]-2-methylpropan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.44026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8234684
• LogD (pH = 7.4): 2.492558
• Log P: 2.8956015
• Molar Refractivity: 95.6576 cm^3
• Polarizability: 38.913074 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -3.13
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 7