3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]propanamide

• ChemBase ID: 780252
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: n1oc(cc1CCC)CNC(=O)CCN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H30N4O2/c1-3-5-18-15-20(27-23-18)16-22-21(26)8-9-24-10-12-25(13-11-24)19-7-4-6-17(2)14-19/h4,6-7,14-15H,3,5,8-13,16H2,1-2H3,(H,22,26)
• InChIKey: RWRFGWQNMKCBTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC Traditional name: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]propanamide
• Synonyms: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-[(3-propyl-5-isoxazolyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37341774
• LogD (pH = 7.4): 2.1395836
• Log P: 2.8590546
• Molar Refractivity: 108.8323 cm^3
• Polarizability: 40.989716 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -4.02
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 8