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

• ChemBase ID: 324039
• Molecular Formular: C21H19ClN2O6
• Molecular Mass: 430.83836
• Monoisotopic Mass: 430.09316402
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)c1noc(c1)COc1ccc(cc1OC)Cl
• InChI: InChI=1S/C21H19ClN2O6/c1-27-19-9-15(22)7-8-18(19)29-12-16-10-17(24-30-16)20(25)23-11-13-3-5-14(6-4-13)21(26)28-2/h3-10H,11-12H2,1-2H3,(H,23,25)
• InChIKey: GJVFQCBPXRCXQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.112955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4590843
• LogD (pH = 7.4): 3.459077
• Log P: 3.4590843
• Molar Refractivity: 109.9623 cm^3
• Polarizability: 41.614166 Å^3
• Polar Surface Area: 99.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.79
• LOG S: -5.94
• Polar Surface Area: 99.89 Å^2
• Rotatable Bonds: 7