5-(4-chloro-2-methoxyphenoxymethyl)-3-(pyrrolidine-1-carbonyl)-1,2-oxazole

• ChemBase ID: 378666
• Molecular Formular: C16H17ClN2O4
• Molecular Mass: 336.77018
• Monoisotopic Mass: 336.08768471
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C16H17ClN2O4/c1-21-15-8-11(17)4-5-14(15)22-10-12-9-13(18-23-12)16(20)19-6-2-3-7-19/h4-5,8-9H,2-3,6-7,10H2,1H3
• InChIKey: AZQOJLCVYXHEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-2-methoxyphenoxymethyl)-3-(pyrrolidine-1-carbonyl)-1,2-oxazole
• IUPAC Traditional name: 5-(4-chloro-2-methoxyphenoxymethyl)-3-(pyrrolidine-1-carbonyl)-1,2-oxazole
• Synonyms: 5-[(4-chloro-2-methoxyphenoxy)methyl]-3-(1-pyrrolidinylcarbonyl)isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3606079
• LogD (pH = 7.4): 2.3606079
• Log P: 2.3606079
• Molar Refractivity: 85.7621 cm^3
• Polarizability: 32.390728 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: 1.95
• LOG S: -3.63
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4