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

• ChemBase ID: 498729
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1noc(c1)COc1ccc(c2c1cccc2)OC)CC=C
• InChI: InChI=1S/C22H22N2O4/c1-4-12-24(13-5-2)22(25)19-14-16(28-23-19)15-27-21-11-10-20(26-3)17-8-6-7-9-18(17)21/h4-11,14H,1-2,12-13,15H2,3H3
• InChIKey: AIRZEUSHYYSUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.802742
• LogD (pH = 7.4): 3.802742
• Log P: 3.802742
• Molar Refractivity: 108.1919 cm^3
• Polarizability: 41.849976 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.6
• LOG S: -4.69
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 8