N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 460521
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: C1(ON=C(C1)CCc1ccccc1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N2O4/c23-20(21-12-15-7-9-17-18(10-15)25-13-24-17)19-11-16(22-26-19)8-6-14-4-2-1-3-5-14/h1-5,7,9-10,19H,6,8,11-13H2,(H,21,23)
• InChIKey: PCOWRUHWYGTYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.665908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1612048
• LogD (pH = 7.4): 3.1652975
• Log P: 3.1653502
• Molar Refractivity: 94.8903 cm^3
• Polarizability: 37.106464 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.64
• LOG S: -3.57
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 6