4-cyclobutaneamido-N-(2-hydroxy-2-phenylethyl)benzamide

• ChemBase ID: 471194
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: C(=O)(Nc1ccc(C(=O)NCC(c2ccccc2)O)cc1)C1CCC1
• Canonical SMILES: OC(c1ccccc1)CNC(=O)c1ccc(cc1)NC(=O)C1CCC1
• InChI: InChI=1S/C20H22N2O3/c23-18(14-5-2-1-3-6-14)13-21-19(24)16-9-11-17(12-10-16)22-20(25)15-7-4-8-15/h1-3,5-6,9-12,15,18,23H,4,7-8,13H2,(H,21,24)(H,22,25)
• InChIKey: MXPBPOUZQOYAFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.360597
• 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: 36.72637 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: 2.1
• LOG S: -3.46
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6