N-[(2R,4R,6S)-2-cyclohexyl-6-(1-methyl-1H-imidazol-5-yl)oxan-4-yl]benzamide

• ChemBase ID: 468329
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1([C@H]2O[C@H](C[C@@H](NC(=O)c3ccccc3)C2)C2CCCCC2)n(cnc1)C
• Canonical SMILES: O=C(c1ccccc1)N[C@@H]1C[C@@H](O[C@@H](C1)c1cncn1C)C1CCCCC1
• InChI: InChI=1S/C22H29N3O2/c1-25-15-23-14-19(25)21-13-18(24-22(26)17-10-6-3-7-11-17)12-20(27-21)16-8-4-2-5-9-16/h3,6-7,10-11,14-16,18,20-21H,2,4-5,8-9,12-13H2,1H3,(H,24,26)/t18-,20-,21+/m1/s1
• InChIKey: YKVAHXAPDHNBOI-NRSPTQNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4R,6S)-2-cyclohexyl-6-(1-methyl-1H-imidazol-5-yl)oxan-4-yl]benzamide
• IUPAC Traditional name: N-[(2R,4R,6S)-2-cyclohexyl-6-(3-methylimidazol-4-yl)oxan-4-yl]benzamide
• Synonyms: N-[(2R*,4R*,6S*)-2-cyclohexyl-6-(1-methyl-1H-imidazol-5-yl)tetrahydro-2H-pyran-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.09542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5446138
• LogD (pH = 7.4): 2.9673393
• Log P: 2.992246
• Molar Refractivity: 105.9356 cm^3
• Polarizability: 40.81595 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -3.97
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4