3-(diphenylmethyl)-N-ethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide

• ChemBase ID: 607820
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c12c(noc2CCN(C1)C(=O)NCC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-2-23-22(26)25-14-13-19-18(15-25)21(24-27-19)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20H,2,13-15H2,1H3,(H,23,26)
• InChIKey: TXBTTYSJKQJNLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diphenylmethyl)-N-ethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• IUPAC Traditional name: 3-(diphenylmethyl)-N-ethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carboxamide
• Synonyms: 3-(diphenylmethyl)-N-ethyl-6,7-dihydroisoxazolo[4,5-c]pyridine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1267087
• LogD (pH = 7.4): 3.1267092
• Log P: 3.1267092
• Molar Refractivity: 105.9163 cm^3
• Polarizability: 39.910038 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -5.8
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3