N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase ID: 763593
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NC1Cc3c(OC1)cccc3)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O2/c1-12-13(2)22-18-10-15(7-8-17(18)21-12)20(24)23-16-9-14-5-3-4-6-19(14)25-11-16/h3-8,10,16H,9,11H2,1-2H3,(H,23,24)
• InChIKey: IDKTYNGXJXVIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2,3-dimethylquinoxaline-6-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-yl)-2,3-dimethyl-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.868352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3797634
• LogD (pH = 7.4): 2.3798392
• Log P: 2.3798401
• Molar Refractivity: 94.1405 cm^3
• Polarizability: 37.486073 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -4.1
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 2