N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]-3-phenylprop-2-ynamide

• ChemBase ID: 356265
• Molecular Formular: C28H24N4O3
• Molecular Mass: 464.51516
• Monoisotopic Mass: 464.18484065
• SMILES: n1c(oc(c1CNC(=O)C#Cc1ccccc1)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1cccc(c1)NC(=O)CCc1cccnc1)C#Cc1ccccc1
• InChI: InChI=1S/C28H24N4O3/c1-20-25(19-30-26(33)14-12-21-7-3-2-4-8-21)32-28(35-20)23-10-5-11-24(17-23)31-27(34)15-13-22-9-6-16-29-18-22/h2-11,16-18H,13,15,19H2,1H3,(H,30,33)(H,31,34)
• InChIKey: VAJCSKPSHIVYKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]-3-phenylprop-2-ynamide
• IUPAC Traditional name: N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]-3-phenylprop-2-ynamide
• Synonyms: N-{[5-methyl-2-(3-{[3-(3-pyridinyl)propanoyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}-3-phenyl-2-propynamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.911985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7481356
• LogD (pH = 7.4): 3.8387282
• Log P: 3.8400517
• Molar Refractivity: 142.2473 cm^3
• Polarizability: 50.82167 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.9
• LOG S: -8.03
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 9