(1S,4S)-2-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 479569
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)noc(c1)COc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H22N2O4/c1-12-3-6-17(18(7-12)23-2)24-11-15-9-16(20-25-15)19(22)21-10-13-4-5-14(21)8-13/h3,6-7,9,13-14H,4-5,8,10-11H2,1-2H3/t13-,14-/m0/s1
• InChIKey: IECZMLMVVOKZPI-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-({5-[(2-methoxy-4-methylphenoxy)methyl]-3-isoxazolyl}carbonyl)-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6657603
• LogD (pH = 7.4): 2.6657603
• Log P: 2.6657603
• Molar Refractivity: 93.0097 cm^3
• Polarizability: 35.17532 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.98
• LOG S: -3.38
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4