2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 456870
• Molecular Formular: C22H21N3O5
• Molecular Mass: 407.41924
• Monoisotopic Mass: 407.14812079
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C22H21N3O5/c1-14-8-19(30-24-14)11-25(2)22(26)20-12-29-21(23-20)13-28-18-7-5-15-4-6-17(27-3)9-16(15)10-18/h4-10,12H,11,13H2,1-3H3
• InChIKey: NOLKEHSRDSDJJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2111392
• LogD (pH = 7.4): 2.2111435
• Log P: 2.2111435
• Molar Refractivity: 109.107 cm^3
• Polarizability: 42.30986 Å^3
• Polar Surface Area: 90.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.88
• LOG S: -2.92
• Polar Surface Area: 90.83 Å^2
• Rotatable Bonds: 7