N-methyl-3-(2-phenylethyl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 579901
• Molecular Formular: C18H18N2O2S
• Molecular Mass: 326.41272
• Monoisotopic Mass: 326.10889883
• SMILES: c1(C(=O)N(Cc2cscc2)C)onc(c1)CCc1ccccc1
• Canonical SMILES: CN(C(=O)c1onc(c1)CCc1ccccc1)Cc1cscc1
• InChI: InChI=1S/C18H18N2O2S/c1-20(12-15-9-10-23-13-15)18(21)17-11-16(19-22-17)8-7-14-5-3-2-4-6-14/h2-6,9-11,13H,7-8,12H2,1H3
• InChIKey: VLAWKAZJASNROH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(2-phenylethyl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-methyl-3-(2-phenylethyl)-N-(thiophen-3-ylmethyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-methyl-3-(2-phenylethyl)-N-(3-thienylmethyl)-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4709778
• LogD (pH = 7.4): 3.4709785
• Log P: 3.4709785
• Molar Refractivity: 91.8821 cm^3
• Polarizability: 34.207504 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.38
• LOG S: -4.55
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 6