N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-cyclopropylquinoline-4-carboxamide

• ChemBase ID: 572442
• Molecular Formular: C29H28N4O3
• Molecular Mass: 480.55762
• Monoisotopic Mass: 480.21614078
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cc(nc2c1cccc2)C1CC1)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(C1CCC1)Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C29H28N4O3/c1-17-26(33-29(36-17)21-10-3-5-12-24(21)32-27(34)19-7-6-8-19)16-30-28(35)22-15-25(18-13-14-18)31-23-11-4-2-9-20(22)23/h2-5,9-12,15,18-19H,6-8,13-14,16H2,1H3,(H,30,35)(H,32,34)
• InChIKey: DCGMZHQMGCUOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-cyclopropylquinoline-4-carboxamide
• IUPAC Traditional name: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-cyclopropylquinoline-4-carboxamide
• Synonyms: N-[(2-{2-[(cyclobutylcarbonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-cyclopropyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.5489964
• LogD (pH = 7.4): 4.5506034
• Log P: 4.5506263
• Molar Refractivity: 147.8594 cm^3
• Polarizability: 53.631485 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.47
• LOG S: -7.78
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 7