3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase ID: 692345
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NCC2ON=C(C2)CC)ccc1
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C18H22N4O2/c1-4-15-10-17(24-21-15)11-19-18(23)14-6-5-7-16(9-14)22-13(3)8-12(2)20-22/h5-9,17H,4,10-11H2,1-3H3,(H,19,23)
• InChIKey: XXPUZHJXRCIJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.144075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4760823
• LogD (pH = 7.4): 2.485037
• Log P: 2.4851522
• Molar Refractivity: 93.1032 cm^3
• Polarizability: 35.50164 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: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.14
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 5