N-[(2S,4R,6R)-2-[2-(3-methylphenyl)pyrimidin-5-yl]-6-phenyloxan-4-yl]acetamide

• ChemBase ID: 697881
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: O1[C@H](c2cnc(nc2)c2cc(ccc2)C)C[C@@H](C[C@@H]1c1ccccc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](O[C@H](C1)c1ccccc1)c1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C24H25N3O2/c1-16-7-6-10-19(11-16)24-25-14-20(15-26-24)23-13-21(27-17(2)28)12-22(29-23)18-8-4-3-5-9-18/h3-11,14-15,21-23H,12-13H2,1-2H3,(H,27,28)/t21-,22-,23+/m1/s1
• InChIKey: LREYADDCOKJHNW-ZLNRFVROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-[2-(3-methylphenyl)pyrimidin-5-yl]-6-phenyloxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6R)-2-[2-(3-methylphenyl)pyrimidin-5-yl]-6-phenyloxan-4-yl]acetamide
• Synonyms: N-{(2S*,4R*,6R*)-2-[2-(3-methylphenyl)pyrimidin-5-yl]-6-phenyltetrahydro-2H-pyran-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.427278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.668804
• LogD (pH = 7.4): 3.6688313
• Log P: 3.6688318
• Molar Refractivity: 123.5203 cm^3
• Polarizability: 44.23966 Å^3
• Polar Surface Area: 64.11 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: 1.81
• LOG S: -3.57
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4