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

• ChemBase ID: 400307
• Molecular Formular: C17H17ClN2O3S
• Molecular Mass: 364.84648
• Monoisotopic Mass: 364.06484109
• SMILES: C1(ON=C(C1)Cc1cc(OC)ccc1)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C17H17ClN2O3S/c1-22-13-4-2-3-11(8-13)7-12-9-15(23-20-12)17(21)19-10-14-5-6-16(18)24-14/h2-6,8,15H,7,9-10H2,1H3,(H,19,21)
• InChIKey: MVGCEVKHDBLHON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-3-(3-methoxybenzyl)-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.312895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6216998
• LogD (pH = 7.4): 3.6227803
• Log P: 3.622799
• Molar Refractivity: 91.8402 cm^3
• Polarizability: 36.024162 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: 3.96
• LOG S: -4.29
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 5