N-[(2R,4R,6S)-2-cyclohexyl-6-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]oxan-4-yl]acetamide

• ChemBase ID: 763048
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: n1(c(=O)oc2c1cccc2)C[C@H]1O[C@H](C[C@@H](NC(=O)C)C1)C1CCCCC1
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](O[C@H](C1)C1CCCCC1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C21H28N2O4/c1-14(24)22-16-11-17(26-20(12-16)15-7-3-2-4-8-15)13-23-18-9-5-6-10-19(18)27-21(23)25/h5-6,9-10,15-17,20H,2-4,7-8,11-13H2,1H3,(H,22,24)/t16-,17-,20+/m0/s1
• InChIKey: HICFUWQHNMSZGP-ABSDTBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4R,6S)-2-cyclohexyl-6-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4R,6S)-2-cyclohexyl-6-[(2-oxo-1,3-benzoxazol-3-yl)methyl]oxan-4-yl]acetamide
• Synonyms: N-{(2R*,4R*,6S*)-2-cyclohexyl-6-[(2-oxo-1,3-benzoxazol-3(2H)-yl)methyl]tetrahydro-2H-pyran-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.440054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4125588
• LogD (pH = 7.4): 2.412559
• Log P: 2.412559
• Molar Refractivity: 100.3346 cm^3
• Polarizability: 39.54905 Å^3
• Polar Surface Area: 67.87 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: 2.06
• LOG S: -3.68
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 4