5-(3,4-dimethylphenoxymethyl)-3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazole

• ChemBase ID: 775380
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: c1(C(=O)N2CC(CC2)COC)noc(c1)COc1cc(c(cc1)C)C
• Canonical SMILES: COCC1CCN(C1)C(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H24N2O4/c1-13-4-5-16(8-14(13)2)24-12-17-9-18(20-25-17)19(22)21-7-6-15(10-21)11-23-3/h4-5,8-9,15H,6-7,10-12H2,1-3H3
• InChIKey: QGSHPYNBURVXCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethylphenoxymethyl)-3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• IUPAC Traditional name: 5-(3,4-dimethylphenoxymethyl)-3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• Synonyms: 5-[(3,4-dimethylphenoxy)methyl]-3-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5540547
• LogD (pH = 7.4): 2.5540547
• Log P: 2.5540547
• Molar Refractivity: 95.6292 cm^3
• Polarizability: 35.833294 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.48
• LOG S: -4.17
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5