3-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 593774
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(c(onc1C)C)CCC(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)CCc1c(C)noc1C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H22N4O2/c1-14-18(15(2)25-21-14)9-10-19(24)22(3)13-16-5-7-17(8-6-16)23-12-4-11-20-23/h4-8,11-12H,9-10,13H2,1-3H3
• InChIKey: OHFITVYQOYYIEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• Synonyms: 3-(3,5-dimethyl-4-isoxazolyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2016296
• LogD (pH = 7.4): 2.2017393
• Log P: 2.2017407
• Molar Refractivity: 97.7397 cm^3
• Polarizability: 36.91605 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.93
• LOG S: -3.32
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 6