N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 606122
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1c(noc1CN(C(=O)C(n1nccc1)CC)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)C(n1cccn1)CC)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-3-12-23(19(25)16(4-2)24-13-8-11-20-24)14-17-21-18(22-26-17)15-9-6-5-7-10-15/h3,5-11,13,16H,1,4,12,14H2,2H3
• InChIKey: SKQMVLGEESRNOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-2-(pyrazol-1-yl)butanamide
• Synonyms: N-allyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3358183
• LogD (pH = 7.4): 3.3359213
• Log P: 3.3359227
• Molar Refractivity: 120.809 cm^3
• Polarizability: 37.815464 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.56
• LOG S: -3.95
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 8