N-[2-(5-methyl-4-{[3-(thiophen-2-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide

• ChemBase ID: 626623
• Molecular Formular: C23H25N3O4S
• Molecular Mass: 439.5273
• Monoisotopic Mass: 439.1565773
• SMILES: c1(nc(c(o1)C)CNC(=O)CCc1sccc1)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: O=C(CCc1cccs1)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1
• InChI: InChI=1S/C23H25N3O4S/c1-15-19(14-24-21(27)11-10-16-6-5-13-31-16)26-23(30-15)17-7-2-3-8-18(17)25-22(28)20-9-4-12-29-20/h2-3,5-8,13,20H,4,9-12,14H2,1H3,(H,24,27)(H,25,28)
• InChIKey: NGPQUWLLDVDAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methyl-4-{[3-(thiophen-2-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[2-(5-methyl-4-{[3-(thiophen-2-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide
• Synonyms: N-{2-[5-methyl-4-({[3-(2-thienyl)propanoyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.747674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0386846
• LogD (pH = 7.4): 3.0386696
• Log P: 3.0386882
• Molar Refractivity: 129.3832 cm^3
• Polarizability: 45.563225 Å^3
• Polar Surface Area: 93.46 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: 1.32
• LOG S: -5.44
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 8