3-(3-hydroxy-3-methylbutyl)-N-(5,6,7,8-tetrahydroquinoxalin-5-yl)benzamide

• ChemBase ID: 596408
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)(NC1c2nccnc2CCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1CCCc2c1nccn2
• InChI: InChI=1S/C20H25N3O2/c1-20(2,25)10-9-14-5-3-6-15(13-14)19(24)23-17-8-4-7-16-18(17)22-12-11-21-16/h3,5-6,11-13,17,25H,4,7-10H2,1-2H3,(H,23,24)
• InChIKey: JKCLIMSCAJFWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-(5,6,7,8-tetrahydroquinoxalin-5-yl)benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-(5,6,7,8-tetrahydroquinoxalin-5-yl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-(5,6,7,8-tetrahydro-5-quinoxalinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.796563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.096082
• LogD (pH = 7.4): 2.096092
• Log P: 2.0960922
• Molar Refractivity: 96.8717 cm^3
• Polarizability: 37.267357 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -2.96
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5