2-(3-methoxyphenoxymethyl)-4-(pyrrolidine-1-carbonyl)-1,3-oxazole

• ChemBase ID: 425850
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N1CCCC1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C16H18N2O4/c1-20-12-5-4-6-13(9-12)21-11-15-17-14(10-22-15)16(19)18-7-2-3-8-18/h4-6,9-10H,2-3,7-8,11H2,1H3
• InChIKey: PSJUMZFUCLWQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenoxymethyl)-4-(pyrrolidine-1-carbonyl)-1,3-oxazole
• IUPAC Traditional name: 2-(3-methoxyphenoxymethyl)-4-(pyrrolidine-1-carbonyl)-1,3-oxazole
• Synonyms: 2-[(3-methoxyphenoxy)methyl]-4-(1-pyrrolidinylcarbonyl)-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4870745
• LogD (pH = 7.4): 1.4870745
• Log P: 1.4870745
• Molar Refractivity: 79.6742 cm^3
• Polarizability: 30.463139 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.09
• LOG S: -2.24
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4