methyl({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase ID: 783135
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(nocc1)C(N(Cc1c(OCCN2CCN(CC2)C)cccc1)C)C
• Canonical SMILES: CN1CCN(CC1)CCOc1ccccc1CN(C(c1nocc1)C)C
• InChI: InChI=1S/C20H30N4O2/c1-17(19-8-14-26-21-19)23(3)16-18-6-4-5-7-20(18)25-15-13-24-11-9-22(2)10-12-24/h4-8,14,17H,9-13,15-16H2,1-3H3
• InChIKey: OUZJROYJCZIFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC Traditional name: methyl({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• Synonyms: (1-isoxazol-3-ylethyl)methyl{2-[2-(4-methylpiperazin-1-yl)ethoxy]benzyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2541842
• LogD (pH = 7.4): 1.441338
• Log P: 2.36199
• Molar Refractivity: 105.1594 cm^3
• Polarizability: 40.683952 Å^3
• Polar Surface Area: 44.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.05
• LOG S: -1.7
• Polar Surface Area: 44.98 Å^2
• Rotatable Bonds: 8