N-[1-(hydroxymethyl)cyclopentyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 726127
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)NC(=O)c1noc(c1)COc1ccc(cc1OC)C
• InChI: InChI=1S/C19H24N2O5/c1-13-5-6-16(17(9-13)24-2)25-11-14-10-15(21-26-14)18(23)20-19(12-22)7-3-4-8-19/h5-6,9-10,22H,3-4,7-8,11-12H2,1-2H3,(H,20,23)
• InChIKey: XVRRLLOKYFWESH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(hydroxymethyl)cyclopentyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[1-(hydroxymethyl)cyclopentyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-[1-(hydroxymethyl)cyclopentyl]-5-[(2-methoxy-4-methylphenoxy)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.400102
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2288795
• LogD (pH = 7.4): 2.2288756
• Log P: 2.2288795
• Molar Refractivity: 96.1559 cm^3
• Polarizability: 36.54726 Å^3
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.08
• LOG S: -2.75
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 7