1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3-phenylpiperazine

• ChemBase ID: 432774
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-12-14(11-22-2)16(19-23-12)17(21)20-9-8-18-15(10-20)13-6-4-3-5-7-13/h3-7,15,18H,8-11H2,1-2H3
• InChIKey: KCVWEJDDYHVLTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3-phenylpiperazine
• IUPAC Traditional name: 1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3-phenylpiperazine
• Synonyms: 1-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}-3-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3609125
• LogD (pH = 7.4): 1.128948
• Log P: 1.3452839
• Molar Refractivity: 87.7548 cm^3
• Polarizability: 33.061172 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.46
• LOG S: -2.42
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4