N-{2-[5-(2,1,3-benzoxadiazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}propanamide

• ChemBase ID: 760040
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c1(c2cc3c(non3)cc2)c(ncn1CCNC(=O)CC)c1ccccc1
• Canonical SMILES: CCC(=O)NCCn1cnc(c1c1ccc2c(c1)non2)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c1-2-18(26)21-10-11-25-13-22-19(14-6-4-3-5-7-14)20(25)15-8-9-16-17(12-15)24-27-23-16/h3-9,12-13H,2,10-11H2,1H3,(H,21,26)
• InChIKey: JXXKIPFBPZBFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(2,1,3-benzoxadiazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}propanamide
• IUPAC Traditional name: N-{2-[5-(2,1,3-benzoxadiazol-5-yl)-4-phenylimidazol-1-yl]ethyl}propanamide
• Synonyms: N-{2-[5-(2,1,3-benzoxadiazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.678468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5251381
• LogD (pH = 7.4): 2.747201
• Log P: 2.7511754
• Molar Refractivity: 101.7847 cm^3
• Polarizability: 42.139217 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.83
• LOG S: -4.25
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6