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

• ChemBase ID: 313776
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c12c(noc1CCN(C2)C(=O)CCNC(=O)N)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)NCCC(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H24N4O3/c24-23(29)25-13-11-20(28)27-14-12-19-18(15-27)22(26-30-19)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,21H,11-15H2,(H3,24,25,29)
• InChIKey: MDEDLAVPAZHVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.332025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6779543
• LogD (pH = 7.4): 1.6779547
• Log P: 1.6779547
• Molar Refractivity: 113.7739 cm^3
• Polarizability: 42.969482 Å^3
• Polar Surface Area: 101.46 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: 1.92
• LOG S: -3.79
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 6