N-[(2S,4R,6S)-2-benzyl-6-(propan-2-yl)oxan-4-yl]benzamide

• ChemBase ID: 577273
• Molecular Formular: C22H27NO2
• Molecular Mass: 337.45528
• Monoisotopic Mass: 337.20417911
• SMILES: C(=O)(N[C@H]1C[C@H](O[C@H](C1)Cc1ccccc1)C(C)C)c1ccccc1
• Canonical SMILES: CC([C@H]1O[C@@H](Cc2ccccc2)C[C@H](C1)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C22H27NO2/c1-16(2)21-15-19(23-22(24)18-11-7-4-8-12-18)14-20(25-21)13-17-9-5-3-6-10-17/h3-12,16,19-21H,13-15H2,1-2H3,(H,23,24)/t19-,20+,21+/m1/s1
• InChIKey: OCCCVIJAVDXBSK-HKBOAZHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-benzyl-6-(propan-2-yl)oxan-4-yl]benzamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-benzyl-6-isopropyloxan-4-yl]benzamide
• Synonyms: N-[(2S*,4R*,6S*)-2-benzyl-6-isopropyltetrahydro-2H-pyran-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095599
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.38572
• LogD (pH = 7.4): 4.38572
• Log P: 4.38572
• Molar Refractivity: 100.9608 cm^3
• Polarizability: 39.22954 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.03
• LOG S: -5.1
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5