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

• ChemBase ID: 442729
• Molecular Formular: C26H25N3O
• Molecular Mass: 395.4962
• Monoisotopic Mass: 395.19976244
• SMILES: c12c(noc1CCN(C2)Cc1ncccc1C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1cccnc1CN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H25N3O/c1-19-9-8-15-27-23(19)18-29-16-14-24-22(17-29)26(28-30-24)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-13,15,25H,14,16-18H2,1H3
• InChIKey: URCNWLQMVAZEDC-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]methyl}-3-methylpyridine
• IUPAC Traditional name: 2-{[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-methylpyridine
• Synonyms: 3-(diphenylmethyl)-5-[(3-methylpyridin-2-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.811422
• LogD (pH = 7.4): 4.713773
• Log P: 4.7545705
• Molar Refractivity: 120.2978 cm^3
• Polarizability: 45.82383 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.9
• LOG S: -3.11
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5