3-(naphthalen-1-ylmethyl)-N-(1,2-oxazol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 323393
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: C1(ON=C(C1)Cc1c2c(ccc1)cccc2)C(=O)NCc1nocc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1cccc2c1cccc2)NCc1nocc1
• InChI: InChI=1S/C19H17N3O3/c23-19(20-12-15-8-9-24-21-15)18-11-16(22-25-18)10-14-6-3-5-13-4-1-2-7-17(13)14/h1-9,18H,10-12H2,(H,20,23)
• InChIKey: LJMPSSSROHYACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-ylmethyl)-N-(1,2-oxazol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-(naphthalen-1-ylmethyl)-N-(1,2-oxazol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: N-(3-isoxazolylmethyl)-3-(1-naphthylmethyl)-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.677405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5302775
• LogD (pH = 7.4): 2.5330052
• Log P: 2.5330422
• Molar Refractivity: 91.8924 cm^3
• Polarizability: 36.346294 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -3.42
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5