methyl 4-({[5-(2,6-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}methyl)benzoate

• ChemBase ID: 684823
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C22H22N2O5/c1-14-5-4-6-15(2)20(14)28-13-18-11-19(24-29-18)21(25)23-12-16-7-9-17(10-8-16)22(26)27-3/h4-11H,12-13H2,1-3H3,(H,23,25)
• InChIKey: FNIHSFXMHJBSQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[5-(2,6-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[5-(2,6-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}methyl)benzoate
• Synonyms: methyl 4-{[({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.112959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0395536
• LogD (pH = 7.4): 4.0395465
• Log P: 4.0395536
• Molar Refractivity: 108.7767 cm^3
• Polarizability: 40.673573 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.27
• LOG S: -6.29
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 7