N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 788210
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c1(nonc1C)CNC(=O)C1ON=C(C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C1ON=C(C1)Cc1cccc2c1cccc2)NCc1nonc1C
• InChI: InChI=1S/C19H18N4O3/c1-12-17(23-26-21-12)11-20-19(24)18-10-15(22-25-18)9-14-7-4-6-13-5-2-3-8-16(13)14/h2-8,18H,9-11H2,1H3,(H,20,24)
• InChIKey: LKPDCAPCHWUEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(1-naphthylmethyl)-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.615181
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8859941
• LogD (pH = 7.4): 1.8886755
• Log P: 1.8887122
• Molar Refractivity: 95.4125 cm^3
• Polarizability: 37.24402 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.05
• LOG S: -3.33
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5