2-[1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 525117
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: c1(nc2c([nH]1)cccc2)C1N(C(=O)c2noc(c2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c([nH]1)cccc2)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H18N4O2/c26-21(17-13-19(27-24-17)14-7-2-1-3-8-14)25-12-6-11-18(25)20-22-15-9-4-5-10-16(15)23-20/h1-5,7-10,13,18H,6,11-12H2,(H,22,23)
• InChIKey: MPQCAQCJMKFWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(5-phenyl-3-isoxazolyl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.39036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1834335
• LogD (pH = 7.4): 3.2889307
• Log P: 3.2905118
• Molar Refractivity: 101.1499 cm^3
• Polarizability: 40.67236 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.1
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3