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

• ChemBase ID: 611214
• Molecular Formular: C17H18N2O3S
• Molecular Mass: 330.40142
• Monoisotopic Mass: 330.10381345
• SMILES: C1(ON=C(C1)Cc1cc(OC)ccc1)C(=O)NCc1sccc1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)NCc1cccs1
• InChI: InChI=1S/C17H18N2O3S/c1-21-14-5-2-4-12(9-14)8-13-10-16(22-19-13)17(20)18-11-15-6-3-7-23-15/h2-7,9,16H,8,10-11H2,1H3,(H,18,20)
• InChIKey: HNJBRTQPFQXCKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.103711
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8489075
• LogD (pH = 7.4): 2.8527088
• Log P: 2.8527582
• Molar Refractivity: 87.8755 cm^3
• Polarizability: 34.059597 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -3.5
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 5