1-(2,3-dimethylphenyl)-4-[3-(2-phenylpropyl)-1,2-oxazole-5-carbonyl]piperazine

• ChemBase ID: 336437
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c1(C(=O)N2CCN(c3c(c(ccc3)C)C)CC2)cc(no1)CC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Cc1noc(c1)C(=O)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C25H29N3O2/c1-18-8-7-11-23(20(18)3)27-12-14-28(15-13-27)25(29)24-17-22(26-30-24)16-19(2)21-9-5-4-6-10-21/h4-11,17,19H,12-16H2,1-3H3
• InChIKey: JCGGVIMDUDKBDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylphenyl)-4-[3-(2-phenylpropyl)-1,2-oxazole-5-carbonyl]piperazine
• IUPAC Traditional name: 1-(2,3-dimethylphenyl)-4-[3-(2-phenylpropyl)-1,2-oxazole-5-carbonyl]piperazine
• Synonyms: 1-(2,3-dimethylphenyl)-4-{[3-(2-phenylpropyl)-5-isoxazolyl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.009851
• LogD (pH = 7.4): 5.0180593
• Log P: 5.018165
• Molar Refractivity: 121.3433 cm^3
• Polarizability: 45.014748 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.01
• LOG S: -6.34
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5