methyl 3-{[(5-propyl-1,2-oxazol-3-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate

• ChemBase ID: 767141
• Molecular Formular: C24H22F3N3O5
• Molecular Mass: 489.4437896
• Monoisotopic Mass: 489.15115548
• SMILES: c1(noc(c1)CCC)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2cc(C(F)(F)F)ccc2)c1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1cc(NC(=O)c2cccc(c2)C(F)(F)F)cc(c1)C(=O)OC
• InChI: InChI=1S/C24H22F3N3O5/c1-3-5-19-12-20(30-35-19)22(32)28-13-14-8-16(23(33)34-2)11-18(9-14)29-21(31)15-6-4-7-17(10-15)24(25,26)27/h4,6-12H,3,5,13H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: DBSLZYNRIQORNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(5-propyl-1,2-oxazol-3-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate
• IUPAC Traditional name: methyl 3-{[(5-propyl-1,2-oxazol-3-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate
• Synonyms: methyl 3-({[(5-propyl-3-isoxazolyl)carbonyl]amino}methyl)-5-{[3-(trifluoromethyl)benzoyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.027335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.6622934
• LogD (pH = 7.4): 4.6622844
• Log P: 4.6622934
• Molar Refractivity: 123.5229 cm^3
• Polarizability: 44.286587 Å^3
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.85
• LOG S: -7.98
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 6