2-(2-methoxy-4-methylphenoxymethyl)-4-(pyrrolidine-1-carbonyl)-1,3-oxazole

• ChemBase ID: 553441
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H20N2O4/c1-12-5-6-14(15(9-12)21-2)22-11-16-18-13(10-23-16)17(20)19-7-3-4-8-19/h5-6,9-10H,3-4,7-8,11H2,1-2H3
• InChIKey: WKHIQUYVGJRLOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.000496
• LogD (pH = 7.4): 2.000496
• Log P: 2.000496
• Molar Refractivity: 84.7154 cm^3
• Polarizability: 32.221973 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: 1.24
• LOG S: -2.95
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4