N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase ID: 551799
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCC(Cc1occc1)CO)c2
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H21N3O3/c1-12-13(2)22-18-9-15(5-6-17(18)21-12)19(24)20-10-14(11-23)8-16-4-3-7-25-16/h3-7,9,14,23H,8,10-11H2,1-2H3,(H,20,24)
• InChIKey: RDPKFRKSJVZQAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC Traditional name: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2,3-dimethylquinoxaline-6-carboxamide
• Synonyms: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-2,3-dimethyl-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.713121
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.967951
• LogD (pH = 7.4): 0.9680272
• Log P: 0.9680282
• Molar Refractivity: 93.4235 cm^3
• Polarizability: 36.85654 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.71
• LOG S: -3.13
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 6