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

• ChemBase ID: 634637
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: C1(ON=C(C1)Cc1cc(OC)ccc1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C20H26N2O3/c1-24-18-9-5-8-16(13-18)12-17-14-19(25-22-17)20(23)21-11-10-15-6-3-2-4-7-15/h5-6,8-9,13,19H,2-4,7,10-12,14H2,1H3,(H,21,23)
• InChIKey: YCJUALNODQBDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-3-(3-methoxybenzyl)-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.891024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2836561
• LogD (pH = 7.4): 3.2906327
• Log P: 3.2907224
• Molar Refractivity: 97.646 cm^3
• Polarizability: 37.712566 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.48
• LOG S: -4.21
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 6