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

• ChemBase ID: 625511
• Molecular Formular: C22H27NO2
• Molecular Mass: 337.45528
• Monoisotopic Mass: 337.20417911
• SMILES: O1[C@@H](C[C@H](NC(=O)C)C[C@@H]1CC)c1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C22H27NO2/c1-4-20-13-19(23-16(3)24)14-22(25-20)18-11-9-17(10-12-18)21-8-6-5-7-15(21)2/h5-12,19-20,22H,4,13-14H2,1-3H3,(H,23,24)/t19-,20+,22+/m1/s1
• InChIKey: KAIQRAKMOZRVGK-URVUXULASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6S)-2-ethyl-6-[4-(2-methylphenyl)phenyl]oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6S)-2-ethyl-6-[4-(2-methylphenyl)phenyl]oxan-4-yl]acetamide
• Synonyms: N-[(2S*,4R*,6S*)-2-ethyl-6-(2'-methylbiphenyl-4-yl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.841755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.038558
• LogD (pH = 7.4): 4.038558
• Log P: 4.038558
• Molar Refractivity: 101.2411 cm^3
• Polarizability: 40.83736 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.25
• LOG S: -4.43
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4