2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 680877
• Molecular Formular: C22H21N3O5
• Molecular Mass: 407.41924
• Monoisotopic Mass: 407.14812079
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)nc(oc1)COc1cc2c(cc1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C22H21N3O5/c1-14(19-8-9-30-24-19)25(2)22(26)20-12-29-21(23-20)13-28-18-7-5-15-4-6-17(27-3)10-16(15)11-18/h4-12,14H,13H2,1-3H3
• InChIKey: IHKNCFHLKFBCMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-[1-(3-isoxazolyl)ethyl]-2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-methyl-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.07
• LOG S: -3.41
• Polar Surface Area: 90.83 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.8100083
• LogD (pH = 7.4): 2.8100083
• Log P: 2.8100083
• Molar Refractivity: 108.6097 cm^3
• Polarizability: 42.387825 Å^3
• Polar Surface Area: 90.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5