N-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 782155
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: C(=O)(N[C@@H](c1ccccc1)CO)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H25NO3/c1-20(2,24)12-11-15-7-6-10-17(13-15)19(23)21-18(14-22)16-8-4-3-5-9-16/h3-10,13,18,22,24H,11-12,14H2,1-2H3,(H,21,23)/t18-/m1/s1
• InChIKey: INWLCOONVIGUPS-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.655211
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.804732
• LogD (pH = 7.4): 2.804732
• Log P: 2.804732
• Molar Refractivity: 95.8371 cm^3
• Polarizability: 36.80198 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.78
• LOG S: -3.96
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 7