4-cyclobutaneamido-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide

• ChemBase ID: 468624
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: C(=O)(N[C@H](c1ccccc1)CO)c1ccc(NC(=O)C2CCC2)cc1
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)c1ccc(cc1)NC(=O)C1CCC1
• InChI: InChI=1S/C20H22N2O3/c23-13-18(14-5-2-1-3-6-14)22-20(25)16-9-11-17(12-10-16)21-19(24)15-7-4-8-15/h1-3,5-6,9-12,15,18,23H,4,7-8,13H2,(H,21,24)(H,22,25)/t18-/m0/s1
• InChIKey: HPJGLYSKTXLQCV-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutaneamido-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
• IUPAC Traditional name: 4-cyclobutaneamido-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
• Synonyms: 4-[(cyclobutylcarbonyl)amino]-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436167
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6037755
• LogD (pH = 7.4): 2.6037753
• Log P: 2.6037755
• Molar Refractivity: 97.4714 cm^3
• Polarizability: 36.727848 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.17
• LOG S: -3.52
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6