methyl 4-{[5-(2,5-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}butanoate

• ChemBase ID: 704756
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1noc(c1)COc1cc(C)ccc1C
• InChI: InChI=1S/C18H22N2O5/c1-12-6-7-13(2)16(9-12)24-11-14-10-15(20-25-14)18(22)19-8-4-5-17(21)23-3/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,19,22)
• InChIKey: DRJMUGFPJRJRRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[5-(2,5-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}butanoate
• IUPAC Traditional name: methyl 4-{[5-(2,5-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}butanoate
• Synonyms: methyl 4-[({5-[(2,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)amino]butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.180344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.461155
• LogD (pH = 7.4): 2.4611485
• Log P: 2.461155
• Molar Refractivity: 92.4469 cm^3
• Polarizability: 34.83192 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.0
• LOG S: -5.53
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 8