3-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-ethylpropanamide

• ChemBase ID: 605007
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: c12c(noc1CCN(C2)CCC(=O)NCC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCNC(=O)CCN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-2-25-22(28)14-16-27-15-13-21-20(17-27)24(26-29-21)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,23H,2,13-17H2,1H3,(H,25,28)
• InChIKey: PJQHHUSHFNASIU-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]-N-ethylpropanamide
• IUPAC Traditional name: 3-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-ethylpropanamide
• Synonyms: 3-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-ethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.038027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9485501
• LogD (pH = 7.4): 2.6572604
• Log P: 3.141414
• Molar Refractivity: 115.5746 cm^3
• Polarizability: 43.9125 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -4.71
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7