{2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}urea

• ChemBase ID: 335480
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c12c(noc1CCN(C2)CCNC(=O)N)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)NCCN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c23-22(27)24-12-14-26-13-11-19-18(15-26)21(25-28-19)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,20H,11-15H2,(H3,23,24,27)
• InChIKey: QTFHINUBWKHXDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}urea
• IUPAC Traditional name: 2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethylurea
• Synonyms: N-{2-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.580605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1093177
• LogD (pH = 7.4): 2.2608747
• Log P: 2.3411937
• Molar Refractivity: 109.3934 cm^3
• Polarizability: 41.360344 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -3.97
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 6