N-({5-methyl-2-[3-(5-methylthiophene-2-amido)phenyl]-1,3-oxazol-4-yl}methyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 334381
• Molecular Formular: C26H30N4O4S
• Molecular Mass: 494.6058
• Monoisotopic Mass: 494.19877646
• SMILES: n1c(oc(c1CNC(=O)C1CN(C(=O)C1)CC(C)C)C)c1cc(NC(=O)c2sc(cc2)C)ccc1
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C26H30N4O4S/c1-15(2)13-30-14-19(11-23(30)31)24(32)27-12-21-17(4)34-26(29-21)18-6-5-7-20(10-18)28-25(33)22-9-8-16(3)35-22/h5-10,15,19H,11-14H2,1-4H3,(H,27,32)(H,28,33)
• InChIKey: PUOVQRSBFYQNQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methyl-2-[3-(5-methylthiophene-2-amido)phenyl]-1,3-oxazol-4-yl}methyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-({5-methyl-2-[3-(5-methylthiophene-2-amido)phenyl]-1,3-oxazol-4-yl}methyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-isobutyl-N-{[5-methyl-2-(3-{[(5-methyl-2-thienyl)carbonyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.901904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3065457
• LogD (pH = 7.4): 3.3065374
• Log P: 3.3065503
• Molar Refractivity: 146.2344 cm^3
• Polarizability: 51.51962 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.18
• LOG S: -5.88
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 7