N-[(2R,4R,6S)-2-(4-chlorophenyl)-6-(6-methoxypyridin-3-yl)oxan-4-yl]acetamide

• ChemBase ID: 786563
• Molecular Formular: C19H21ClN2O3
• Molecular Mass: 360.83464
• Monoisotopic Mass: 360.12407022
• SMILES: O1[C@H](c2cnc(cc2)OC)C[C@@H](C[C@@H]1c1ccc(cc1)Cl)NC(=O)C
• Canonical SMILES: COc1ccc(cn1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H21ClN2O3/c1-12(23)22-16-9-17(13-3-6-15(20)7-4-13)25-18(10-16)14-5-8-19(24-2)21-11-14/h3-8,11,16-18H,9-10H2,1-2H3,(H,22,23)/t16-,17-,18+/m1/s1
• InChIKey: QLLXELLRDFNSQJ-KURKYZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4R,6S)-2-(4-chlorophenyl)-6-(6-methoxypyridin-3-yl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4R,6S)-2-(4-chlorophenyl)-6-(6-methoxypyridin-3-yl)oxan-4-yl]acetamide
• Synonyms: N-[(2R*,4R*,6S*)-2-(4-chlorophenyl)-6-(6-methoxypyridin-3-yl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.600748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.545803
• LogD (pH = 7.4): 2.5462074
• Log P: 2.5462127
• Molar Refractivity: 95.8283 cm^3
• Polarizability: 37.477898 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -3.29
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4