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

• ChemBase ID: 354256
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c(nn(c1)C)C)CNC(=O)C1ON=C(C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C1ON=C(C1)Cc1cccc2c1cccc2)NCc1cn(nc1C)C
• InChI: InChI=1S/C21H22N4O2/c1-14-17(13-25(2)23-14)12-22-21(26)20-11-18(24-27-20)10-16-8-5-7-15-6-3-4-9-19(15)16/h3-9,13,20H,10-12H2,1-2H3,(H,22,26)
• InChIKey: DWKJWKCBTVPRMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.80807
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6381183
• LogD (pH = 7.4): 2.6461515
• Log P: 2.646255
• Molar Refractivity: 114.4675 cm^3
• Polarizability: 40.70067 Å^3
• Polar Surface Area: 68.51 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: 3.15
• LOG S: -4.6
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 5