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

• ChemBase ID: 570347
• Molecular Formular: C21H20N4O5
• Molecular Mass: 408.4073
• Monoisotopic Mass: 408.14336976
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C21H20N4O5/c1-13-18(24-30-22-13)11-25(2)21(26)17-10-14(29-23-17)12-28-20-9-8-19(27-3)15-6-4-5-7-16(15)20/h4-10H,11-12H2,1-3H3
• InChIKey: BTHMMJQPVPIPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8664029
• LogD (pH = 7.4): 1.8664029
• Log P: 1.8664029
• Molar Refractivity: 108.919 cm^3
• Polarizability: 41.47638 Å^3
• Polar Surface Area: 103.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.48
• LOG S: -3.77
• Polar Surface Area: 103.72 Å^2
• Rotatable Bonds: 6