3-benzyl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 607859
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: c1(cc(no1)Cc1ccccc1)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1onc(c1)Cc1ccccc1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H18N2O4/c23-20(19-11-15(22-26-19)10-14-6-2-1-3-7-14)21-12-16-13-24-17-8-4-5-9-18(17)25-16/h1-9,11,16H,10,12-13H2,(H,21,23)
• InChIKey: CEFBTCNSLAQJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-benzyl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2-oxazole-5-carboxamide
• Synonyms: 3-benzyl-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.412268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6724384
• LogD (pH = 7.4): 2.6724017
• Log P: 2.672439
• Molar Refractivity: 95.3826 cm^3
• Polarizability: 36.27067 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.4
• LOG S: -5.33
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5