N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase ID: 433484
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: n1c2c([nH]c1CNC(=O)CCc1nc3c(nc1O)cccc3)ccc(c2C)C
• Canonical SMILES: O=C(NCc1[nH]c2c(n1)c(C)c(cc2)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C21H21N5O2/c1-12-7-8-16-20(13(12)2)26-18(24-16)11-22-19(27)10-9-17-21(28)25-15-6-4-3-5-14(15)23-17/h3-8H,9-11H2,1-2H3,(H,22,27)(H,24,26)(H,25,28)
• InChIKey: HKJDJVDBFYCUMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC Traditional name: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• Synonyms: N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-3-(3-hydroxy-2-quinoxalinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.012209
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6280348
• LogD (pH = 7.4): 3.0631857
• Log P: 3.0736775
• Molar Refractivity: 104.881 cm^3
• Polarizability: 42.685616 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.06
• LOG S: -5.66
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5