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

• ChemBase ID: 734866
• Molecular Formular: C29H26N4O3
• Molecular Mass: 478.54174
• Monoisotopic Mass: 478.20049071
• SMILES: c1(nc(c(o1)C)CNC(=O)CCc1c[nH]c2c1cccc2)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCc1nc(oc1C)c1ccccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C29H26N4O3/c1-19-26(18-31-27(34)16-15-21-17-30-24-13-7-5-11-22(21)24)33-29(36-19)23-12-6-8-14-25(23)32-28(35)20-9-3-2-4-10-20/h2-14,17,30H,15-16,18H2,1H3,(H,31,34)(H,32,35)
• InChIKey: SOWNUSHZMRXDKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-{[3-(1H-indol-3-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]benzamide
• IUPAC Traditional name: N-[2-(4-{[3-(1H-indol-3-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]benzamide
• Synonyms: N-{2-[4-({[3-(1H-indol-3-yl)propanoyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.238969
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.635108
• LogD (pH = 7.4): 4.6351104
• Log P: 4.635111
• Molar Refractivity: 150.3566 cm^3
• Polarizability: 54.34706 Å^3
• Polar Surface Area: 100.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.68
• LOG S: -6.91
• Polar Surface Area: 100.02 Å^2
• Rotatable Bonds: 8