N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 790007
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NC[C@@H]1[C@@H]2C([C@@H](C2)CC1)(C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)NC[C@H]1CC[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C21H26N2O3/c1-21(2)15-9-8-14(17(21)10-15)11-22-20(24)18-12-26-19(23-18)13-25-16-6-4-3-5-7-16/h3-7,12,14-15,17H,8-11,13H2,1-2H3,(H,22,24)/t14-,15-,17-/m1/s1
• InChIKey: LJEHWVRHZUKTKA-BFYDXBDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]methyl}-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.214211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3823652
• LogD (pH = 7.4): 3.3823595
• Log P: 3.3823652
• Molar Refractivity: 98.236 cm^3
• Polarizability: 38.2209 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -4.81
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6