3-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase ID: 327841
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(c1nc2ccccc2[nH]c1=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C19H19N3O3S/c23-18-17(20-15-5-1-2-6-16(15)21-18)19(24)22(10-13-7-9-26-12-13)11-14-4-3-8-25-14/h1-2,5-7,9,12,14H,3-4,8,10-11H2,(H,21,23)
• InChIKey: RCXLUYPBHACSPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC Traditional name: 3-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-4H-quinoxaline-2-carboxamide
• Synonyms: 3-oxo-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-3,4-dihydroquinoxaline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.998404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7524617
• LogD (pH = 7.4): 2.752359
• Log P: 2.752463
• Molar Refractivity: 102.3382 cm^3
• Polarizability: 37.52897 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.34
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5