N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

• ChemBase ID: 358923
• Molecular Formular: C29H31N5O3
• Molecular Mass: 497.58814
• Monoisotopic Mass: 497.24268988
• SMILES: c1(nc(c(o1)C)CNC(=O)c1ccc(Cn2nc(cc2C)C)cc1)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(C1CCC1)Nc1ccccc1c1oc(c(n1)CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C29H31N5O3/c1-18-15-19(2)34(33-18)17-21-11-13-23(14-12-21)27(35)30-16-26-20(3)37-29(32-26)24-9-4-5-10-25(24)31-28(36)22-7-6-8-22/h4-5,9-15,22H,6-8,16-17H2,1-3H3,(H,30,35)(H,31,36)
• InChIKey: UNQBLMZBIHVYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
• IUPAC Traditional name: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• Synonyms: N-[(2-{2-[(cyclobutylcarbonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621809
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9622989
• LogD (pH = 7.4): 3.9650326
• Log P: 3.96507
• Molar Refractivity: 165.2046 cm^3
• Polarizability: 53.97701 Å^3
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.31
• LOG S: -8.13
• Polar Surface Area: 102.05 Å^2
• Rotatable Bonds: 8