5-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole

• ChemBase ID: 433025
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c1(c2cc3c(non3)cc2)n(ccn1)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCn1ccnc1c1ccc2c(c1)non2
• InChI: InChI=1S/C16H19N5O/c1-20-8-2-3-13(20)6-9-21-10-7-17-16(21)12-4-5-14-15(11-12)19-22-18-14/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3
• InChIKey: PXOYEIHSQKCXMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazol-2-yl}-2,1,3-benzoxadiazole
• Synonyms: 5-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8874106
• LogD (pH = 7.4): -0.5184056
• Log P: 1.9974136
• Molar Refractivity: 95.1836 cm^3
• Polarizability: 33.666687 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.77
• LOG S: -1.87
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4