methyl 3-[({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)carbamoyl]benzoate

• ChemBase ID: 646500
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: n1c(oc(c1CNC(=O)c1cc(C(=O)OC)ccc1)C)c1cc(NC(=O)CC(C)C)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)CC(C)C
• InChI: InChI=1S/C25H27N3O5/c1-15(2)11-22(29)27-20-10-6-8-18(13-20)24-28-21(16(3)33-24)14-26-23(30)17-7-5-9-19(12-17)25(31)32-4/h5-10,12-13,15H,11,14H2,1-4H3,(H,26,30)(H,27,29)
• InChIKey: DHDYLFXMGCKMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)carbamoyl]benzoate
• IUPAC Traditional name: methyl 3-[({5-methyl-2-[3-(3-methylbutanamido)phenyl]-1,3-oxazol-4-yl}methyl)carbamoyl]benzoate
• Synonyms: methyl 3-({[(5-methyl-2-{3-[(3-methylbutanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]amino}carbonyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.617522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6930366
• LogD (pH = 7.4): 3.6930408
• Log P: 3.693041
• Molar Refractivity: 135.749 cm^3
• Polarizability: 47.449642 Å^3
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.8
• LOG S: -7.26
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 7