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

• ChemBase ID: 850377
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C22H22N4O4/c1-14-11-23-21(24-14)12-26(2)22(27)18-10-15(30-25-18)13-29-20-9-8-19(28-3)16-6-4-5-7-17(16)20/h4-11H,12-13H2,1-3H3,(H,23,24)
• InChIKey: PTYOMXRBYMCTHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999268
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5224895
• LogD (pH = 7.4): 2.1315784
• Log P: 2.150782
• Molar Refractivity: 111.3524 cm^3
• Polarizability: 43.14433 Å^3
• Polar Surface Area: 93.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.34
• LOG S: -5.23
• Polar Surface Area: 93.48 Å^2
• Rotatable Bonds: 6