N-[(2R,4R,6S)-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]oxan-4-yl]acetamide

• ChemBase ID: 598475
• Molecular Formular: C21H31NO4
• Molecular Mass: 361.47514
• Monoisotopic Mass: 361.22530848
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)C1CCCCC1)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)C1CCCCC1
• InChI: InChI=1S/C21H31NO4/c1-15(24)22-17-13-20(16-7-3-2-4-8-16)26-21(14-17)18-9-5-6-10-19(18)25-12-11-23/h5-6,9-10,16-17,20-21,23H,2-4,7-8,11-14H2,1H3,(H,22,24)/t17-,20-,21+/m1/s1
• InChIKey: UZOMCHCRPBXOCK-UIFIKXQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4R,6S)-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4R,6S)-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]oxan-4-yl]acetamide
• Synonyms: N-{(2R*,4R*,6S*)-2-cyclohexyl-6-[2-(2-hydroxyethoxy)phenyl]tetrahydro-2H-pyran-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.003386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.265091
• LogD (pH = 7.4): 2.2650912
• Log P: 2.2650912
• Molar Refractivity: 100.2916 cm^3
• Polarizability: 39.687675 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -3.29
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6