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

• ChemBase ID: 392262
• Molecular Formular: C30H32N4O3
• Molecular Mass: 496.60008
• Monoisotopic Mass: 496.2474409
• SMILES: n1c(oc(c1CNC(=O)c1ccc(cc1)CC(C)C)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)CCc1cccnc1)C
• InChI: InChI=1S/C30H32N4O3/c1-20(2)16-22-9-12-24(13-10-22)29(36)32-19-27-21(3)37-30(34-27)25-7-4-8-26(17-25)33-28(35)14-11-23-6-5-15-31-18-23/h4-10,12-13,15,17-18,20H,11,14,16,19H2,1-3H3,(H,32,36)(H,33,35)
• InChIKey: XTODONWYLMQSPN-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]-4-(2-methylpropyl)benzamide
• IUPAC Traditional name: N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]-4-(2-methylpropyl)benzamide
• Synonyms: 4-isobutyl-N-{[5-methyl-2-(3-{[3-(3-pyridinyl)propanoyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.811252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.9163384
• LogD (pH = 7.4): 5.006932
• Log P: 5.0082545
• Molar Refractivity: 155.905 cm^3
• Polarizability: 55.31804 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.57
• LOG S: -8.42
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 9