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

• ChemBase ID: 621253
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c12c(noc1CCN(C2)CCC(=O)N)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)CCN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c23-20(26)12-14-25-13-11-19-18(15-25)22(24-27-19)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,21H,11-15H2,(H2,23,26)
• InChIKey: UPLJONJWZKXXSL-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]propanamide
• IUPAC Traditional name: 3-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide
• Synonyms: 3-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.427126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41421768
• LogD (pH = 7.4): 2.10889
• Log P: 2.5609298
• Molar Refractivity: 105.9293 cm^3
• Polarizability: 40.226074 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -3.49
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 6