3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 572365
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: C1(ON=C(C1)Cc1cc2c(OCO2)cc1)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)C1ON=C(C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N2O5/c1-24-16-5-3-2-4-14(16)11-21-20(23)19-10-15(22-27-19)8-13-6-7-17-18(9-13)26-12-25-17/h2-7,9,19H,8,10-12H2,1H3,(H,21,23)
• InChIKey: NNFLLSYNVMUMJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxybenzyl)-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.277294
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5608327
• LogD (pH = 7.4): 2.563081
• Log P: 2.5631104
• Molar Refractivity: 96.7525 cm^3
• Polarizability: 37.877014 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.12
• LOG S: -3.05
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 5